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

Systemtic Name: (2R)-5-[bis(azanyl)methylideneamino]-2-[[3-methylsulfanyl-2-[2-(4-phenylphenyl)ethanoylamino]propanoyl]amino]-N-[1-oxidanylidene-1-[[1-oxidanylidene-1-(phenethylamino)-3-phenyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]pentanamide Openeye Name: (2R)-N-[1-benzyl-2-[[1-benzyl-2-oxo-2-(phenethylamino)ethyl]amino]-2-oxo-ethyl]-5-guanidino-2-[[3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]pentanamide CAS Name: (2R)-5-(diaminomethylideneamino)-2-[[3-(methylthio)-1-oxo-2-[[1-oxo-2-(4-phenylphenyl)ethyl]amino]propyl]amino]-N-[1-oxo-1-[[1-oxo-1-(phenethylamino)-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[[3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[1-oxo-1-[[1-oxo-1-(phenethylamino)-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide Traditional Name: (2R)-N-[1-benzyl-2-[[1-benzyl-2-keto-2-(phenethylamino)ethyl]amino]-2-keto-ethyl]-5-guanidino-2-[[3-(methylthio)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]valeramide Formula: C50H58N8O5S MolecularWeight: 883.11112

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Descriptors Computed from Structure

Canonical SMILES:

CSCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NCCC3=CC=CC=C3)NC(=O)CC4=CC=C(C=C4)C5=CC=CC=C5

Isomeric SMILES

CSCC(C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NCCC3=CC=CC=C3)NC(=O)CC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C50H58N8O5S/c1-64-34-44(55-45(59)33-38-24-26-40(27-25-38)39-21-12-5-13-22-39)49(63)56-41(23-14-29-54-50(51)52)47(61)58-43(32-37-19-10-4-11-20-37)48(62)57-42(31-36-17-8-3-9-18-36)46(60)53-30-28-35-15-6-2-7-16-35/h2-13,15-22,24-27,41-44H,14,23,28-34H2,1H3,(H,53,60)(H,55,59)(H,56,63)(H,57,62)(H,58,61)(H4,51,52,54)/t41-,42?,43?,44?/m1/s1