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

Systemtic Name: 5-[bis(azanyl)methylideneamino]-N-[1-oxidanylidene-1-(phenethylamino)-3-(4-phenylphenyl)propan-2-yl]-2-[[2-[2-(4-phenylphenyl)ethanoylamino]-3-sulfanyl-propanoyl]amino]pentanamide Openeye Name: 5-guanidino-N-[2-oxo-2-(phenethylamino)-1-[(4-phenylphenyl)methyl]ethyl]-2-[[2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanyl-propanoyl]amino]pentanamide CAS Name: 5-(diaminomethylideneamino)-2-[[3-mercapto-1-oxo-2-[[1-oxo-2-(4-phenylphenyl)ethyl]amino]propyl]amino]-N-[1-oxo-1-(phenethylamino)-3-(4-phenylphenyl)propan-2-yl]pentanamide IUPAC Name: 5-(diaminomethylideneamino)-N-[1-oxo-1-(phenethylamino)-3-(4-phenylphenyl)propan-2-yl]-2-[[2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]pentanamide Traditional Name: 5-guanidino-N-[2-keto-2-(phenethylamino)-1-(4-phenylbenzyl)ethyl]-2-[[3-mercapto-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]valeramide Formula: C46H51N7O4S MolecularWeight: 798.00664

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCNC(=O)C(CC2=CC=C(C=C2)C3=CC=CC=C3)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=CC=C(C=C2)C3=CC=CC=C3)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/C46H51N7O4S/c47-46(48)50-27-10-17-39(52-45(57)41(31-58)51-42(54)30-34-20-24-38(25-21-34)36-15-8-3-9-16-36)44(56)53-40(43(55)49-28-26-32-11-4-1-5-12-32)29-33-18-22-37(23-19-33)35-13-6-2-7-14-35/h1-9,11-16,18-25,39-41,58H,10,17,26-31H2,(H,49,55)(H,51,54)(H,52,57)(H,53,56)(H4,47,48,50)