ContaminantDB: 1-{5-[(diaminomethylidene)amino]-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)pentanoyl}

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:03:35 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042656

Identification

Common Name

1-{5-[(diaminomethylidene)amino]-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)pentanoyl}

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Leuprorelin	Kegg
Enantone	Kegg
1-(5-Carbamimidamido-2-{[2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}pentanoyl)-N-ethylpyrrolidine-2-carboximidate	Generator

Chemical Formula

C₅₉H₈₄N₁₆O₁₂

Average Molecular Mass

1209.421 g/mol

Monoisotopic Mass

1208.645 g/mol

CAS Registry Number

53714-56-0

IUPAC Name

1-(5-carbamimidamido-2-{[2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}pentanoyl)-N-ethylpyrrolidine-2-carboximidic acid

Traditional Name

acetate, leuprolide

SMILES

CCN=C(O)C1CCCN1C(=O)C(CCCNC(N)=N)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(CO)N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C(CC1=CN=CN1)N=C(O)C1CCC(O)=N1

InChI Identifier

InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)

InChI Key

GFIJNRVAKGFPGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Short-chain hydroxy acid
Sugar acid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Fatty acid
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-carboxy-2,3-dihydroxypropanoate (CHEBI:35400 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	1.76	ALOGPS
logP	3.15	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	460.45 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	332.5 m³·mol⁻¹	ChemAxon
Polarizability	128.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9430312101-7177e289524c095f81d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9010200000-4470e9b4300869c9aba6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9010100000-524894e26ac9967535df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-2910000000-80d1dda2903210b73624	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052u-7900100000-f287f5f4860a481302fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9300001201-83727000f2c8e0daffbe	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3911

Kegg Compound ID

C07612

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-{5-[(diaminomethylidene)amino]-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)pentanoyl} (CHEM042656)

Structure for CHEM042656: 1-{5-[(diaminomethylidene)amino]-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)pentanoyl}