ContaminantDB: Bisbentiamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:33:20 UTC

Update Date

2026-04-15 17:41:35 UTC

Accession Number

CHEM019828

Identification

Common Name

Bisbentiamine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Beston	Kegg
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoic acid	Generator
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulphanyl}-4-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoate	Generator
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulphanyl}-4-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoic acid	Generator
[(Z)-4-[(4-amino-2-Methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoic acid	Generator
[(Z)-4-[(4-amino-2-Methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulphanyl]pent-3-enyl] benzoate	Generator
[(Z)-4-[(4-amino-2-Methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulphanyl]pent-3-enyl] benzoic acid	Generator
Bisbentiamine	MeSH

Chemical Formula

C₃₈H₄₂N₈O₆S₂

Average Molecular Mass

770.920 g/mol

Monoisotopic Mass

770.267 g/mol

CAS Registry Number

2667-89-2

IUPAC Name

(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoate

Traditional Name

(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoate

SMILES

C\C(N(CC1=CN=C(C)NC1=N)C=O)=C(/CCOC(=O)C1=CC=CC=C1)SS\C(CCOC(=O)C1=CC=CC=C1)=C(\C)N(CC1=CN=C(C)NC1=N)C=O

InChI Identifier

InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25-,34-26-

InChI Key

IWXAZSAGYJHXPX-LYWFMZLMSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Aminopyrimidine
Dicarboxylic acid or derivatives
Imidolactam
Pyrimidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Organic disulfide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.039 g/L	ALOGPS
logP	3.97	ALOGPS
logP	1.54	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	3.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.7 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	236.46 m³·mol⁻¹	ChemAxon
Polarizability	79.81 Å³	ChemAxon
Number of Rings	4	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	splash10-00di-0903001300-de9506897c1d51a4d777	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-0900013200-b13b914b8db51a03c29c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-1900000000-083536edc72b481a949e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1502103900-c7696a1fe3683911f3ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-2613293000-667db5f97e0c0cd29759	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bc-9600021100-f7798a6e73abf27f4cd1	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

20054849

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bisbentiamine (CHEM019828)

Structure for CHEM019828: Bisbentiamine