(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(1-benzofuran-2-ylcarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-3-sulfanyl-butanoyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(1-benzofuran-2-ylcarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-3-sulfanyl-butanoyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzofuran-2-carbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-cyclohexyl-acetyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-3-sulfanyl-butanoyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-benzofuranyl(oxo)methyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2-cyclohexyl-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-mercapto-3-methyl-1-oxobutyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzofuran-2-carbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-cyclohexyl-acetyl]amino]-5-guanidino-pentanoyl]amino]-3-mercapto-3-methyl-butanoyl]pyrrolidine-2-carboxamide Formula: C42H57N9O8S MolecularWeight: 848.02248

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C2CCCCC2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4=CC5=CC=CC=C5O4)S

Isomeric SMILES

CC(C)([C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C4=CC5=CC=CC=C5O4)S

InChI

InChI=1S/C42H57N9O8S/c1-42(2,60)34(40(58)51-21-9-14-30(51)35(43)53)50-36(54)28(13-8-20-46-41(44)45)47-39(57)33(25-10-4-3-5-11-25)49-37(55)29(22-24-16-18-27(52)19-17-24)48-38(56)32-23-26-12-6-7-15-31(26)59-32/h6-7,12,15-19,23,25,28-30,33-34,52,60H,3-5,8-11,13-14,20-22H2,1-2H3,(H2,43,53)(H,47,57)(H,48,56)(H,49,55)(H,50,54)(H4,44,45,46)/t28-,29-,30-,33-,34+/m0/s1