3-(4-azidophenyl)-2-[[1-[2-[[2-[[2-[[2-[[5-[bis(azanyl)methylideneamino]-2-[2-[6-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]propanoic acid

Systemtic Name: 3-(4-azidophenyl)-2-[[1-[2-[[2-[[2-[[2-[[5-[bis(azanyl)methylideneamino]-2-[2-[6-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]propanoic acid Openeye Name: 3-(4-azidophenyl)-2-[[1-[2-[[2-[[2-[[2-[[5-guanidino-2-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid CAS Name: 3-(4-azidophenyl)-2-[[[1-[2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-1-oxo-2-[[1-oxo-2-[[1-oxo-6-[[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl]amino]hexyl]amino]propyl]amino]pentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(4-azidophenyl)-2-[[1-[2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid Traditional Name: 3-(4-azidophenyl)-2-[[1-[2-[[2-[[2-[[2-[[5-guanidino-2-[2-[6-[5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]propionic acid Formula: C65H95N19O13S MolecularWeight: 1382.6343

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)N=[N+]=[N-])C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)CCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

Isomeric SMILES

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)N=[N+]=[N-])C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)CCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

InChI

InChI=1S/C65H95N19O13S/c1-6-37(4)54(61(93)76-46(32-42-33-69-35-72-42)62(94)84-29-13-15-49(84)59(91)77-47(63(95)96)31-39-19-23-41(24-20-39)82-83-68)80-58(90)45(30-40-21-25-43(85)26-22-40)75-60(92)53(36(2)3)79-57(89)44(14-12-28-71-64(66)67)74-56(88)38(5)73-52(87)18-8-7-11-27-70-51(86)17-10-9-16-50-55-48(34-98-50)78-65(97)81-55/h19-26,33,35-38,44-50,53-55,85H,6-18,27-32,34H2,1-5H3,(H,69,72)(H,70,86)(H,73,87)(H,74,88)(H,75,92)(H,76,93)(H,77,91)(H,79,89)(H,80,90)(H,95,96)(H4,66,67,71)(H2,78,81,97)