220938 <common-name>2-[[(2s)-2-[[1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid</common-name> <description>2-[[(2s)-2-[[1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,085 g/mol, 2-[[(2s)-2-[[1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is a heavy molecule. It has the chemical formula C46H64N14O13S2.</description> <cas>25255-33-8</cas> <pubchem-id>168340</pubchem-id> <chemical-formula>C46H64N14O13S2</chemical-formula> <weight>1085.2</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-22T14:58:28Z</created-at> <updated-at type="dateTime">2026-08-22T14:58:28Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles nil="true"/> <moldb-formula>C46H64N14O13S2</moldb-formula> <moldb-inchi>InChI=1S/C46H64N14O13S2/c47-27-22-74-75-23-33(45(73)60-17-5-9-34(60)44(72)55-28(8-4-16-52-46(50)51)39(67)53-21-37(64)65)59-43(71)32(20-36(49)63)58-40(68)29(14-15-35(48)62)54-41(69)31(18-24-6-2-1-3-7-24)57-42(70)30(56-38(27)66)19-25-10-12-26(61)13-11-25/h1-3,6-7,10-13,27-34,61H,4-5,8-9,14-23,47H2,(H2,48,62)(H2,49,63)(H,53,67)(H,54,69)(H,55,72)(H,56,66)(H,57,70)(H,58,68)(H,59,71)(H,64,65)(H4,50,51,52)/t27-,28-,29-,30-,31-,32-,33-,34?/m0/s1</moldb-inchi> <moldb-inchikey>OTXIQMVJHKNRPQ-HXAPPMQUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1085.2</moldb-average-mass> <moldb-mono-mass type="decimal">1084.421871</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-6.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM216831</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>2-[[(2S)-2-[[1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0076174</sync-id> <structure-inchikey nil="true"/> <structure-fingerprint nil="true"/> <structure-pattern-fingerprint nil="true"/> <structure-pickle nil="true"/> <structure-indexed-at nil="true"/> </compound>