5-[bis(azanyl)methylideneamino]-N-[3-(1H-indol-3-yl)-1-oxidanylidene-1-(phenethylamino)propan-2-yl]-2-[[2-[2-(4-phenylphenyl)ethanoylamino]-3-sulfanyl-propanoyl]amino]pentanamide

Systemtic Name: 5-[bis(azanyl)methylideneamino]-N-[3-(1H-indol-3-yl)-1-oxidanylidene-1-(phenethylamino)propan-2-yl]-2-[[2-[2-(4-phenylphenyl)ethanoylamino]-3-sulfanyl-propanoyl]amino]pentanamide Openeye Name: 5-guanidino-N-[1-(1H-indol-3-ylmethyl)-2-oxo-2-(phenethylamino)ethyl]-2-[[2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanyl-propanoyl]amino]pentanamide CAS Name: 5-(diaminomethylideneamino)-N-[3-(1H-indol-3-yl)-1-oxo-1-(phenethylamino)propan-2-yl]-2-[[3-mercapto-1-oxo-2-[[1-oxo-2-(4-phenylphenyl)ethyl]amino]propyl]amino]pentanamide IUPAC Name: 5-(diaminomethylideneamino)-N-[3-(1H-indol-3-yl)-1-oxo-1-(phenethylamino)propan-2-yl]-2-[[2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]pentanamide Traditional Name: 5-guanidino-N-[1-(1H-indol-3-ylmethyl)-2-keto-2-(phenethylamino)ethyl]-2-[[3-mercapto-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]valeramide Formula: C42H48N8O4S MolecularWeight: 760.94672

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)CC4=CC=C(C=C4)C5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)CC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C42H48N8O4S/c43-42(44)46-22-9-16-35(49-41(54)37(27-55)48-38(51)24-29-17-19-31(20-18-29)30-12-5-2-6-13-30)40(53)50-36(25-32-26-47-34-15-8-7-14-33(32)34)39(52)45-23-21-28-10-3-1-4-11-28/h1-8,10-15,17-20,26,35-37,47,55H,9,16,21-25,27H2,(H,45,52)(H,48,51)(H,49,54)(H,50,53)(H4,43,44,46)