2-[[2-[[2-[2-[[2-[2-[[2-[(2-acetamido-3-oxidanyl-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-N-[1-[(1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]pentanediamide

Systemtic Name: 2-[[2-[[2-[2-[[2-[2-[[2-[(2-acetamido-3-oxidanyl-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-N-[1-[(1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]pentanediamide Openeye Name: 2-[[2-[[2-[2-[[2-[[2-[[2-[(2-acetamido-3-hydroxy-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[1-[[2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]pentanediamide CAS Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-hydroxy-1-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-N-[1-[(1-amino-3-mercapto-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]pentanediamide IUPAC Name: 2-[[2-[[2-[2-[[2-[[2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]pentanediamide Traditional Name: 2-[[2-[[2-[2-[[2-[[2-[[2-[(2-acetamido-3-hydroxy-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[1-[[2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-methyl-propyl]glutaramide Formula: C52H76N16O13S2 MolecularWeight: 1197.38924

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)NC(=O)C

Isomeric SMILES

CC(C)C(C(=O)NC(CS)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)NC(=O)C

InChI

InChI=1S/C52H76N16O13S2/c1-26(2)42(51(81)67-38(24-82)43(54)73)68-47(77)34(16-17-40(53)71)64-46(76)33(15-10-18-57-52(55)56)63-48(78)35(19-29-11-6-5-7-12-29)65-44(74)27(3)60-50(80)39(25-83)62-41(72)22-59-45(75)36(66-49(79)37(23-69)61-28(4)70)20-30-21-58-32-14-9-8-13-31(30)32/h5-9,11-14,21,26-27,33-39,42,58,69,82-83H,10,15-20,22-25H2,1-4H3,(H2,53,71)(H2,54,73)(H,59,75)(H,60,80)(H,61,70)(H,62,72)(H,63,78)(H,64,76)(H,65,74)(H,66,79)(H,67,81)(H,68,77)(H4,55,56,57)