3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-azanylethylideneamino)-3-[4-(4-phenylbutanoyloxy)phenyl]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoic acid

Systemtic Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-azanylethylideneamino)-3-[4-(4-phenylbutanoyloxy)phenyl]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoic acid Openeye Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-[4-(4-phenylbutanoyloxy)phenyl]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoic acid CAS Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-1-oxo-3-[4-(1-oxo-4-phenylbutoxy)phenyl]propyl]amino]-4-methylsulfinyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]-methylamino]propanoic acid IUPAC Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-[4-(4-phenylbutanoyloxy)phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoic acid Traditional Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-[4-(4-phenylbutanoyloxy)phenyl]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propionic acid Formula: C39H49N5O8S MolecularWeight: 747.90006

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Descriptors Computed from Structure

Canonical SMILES:

CC(=NC(CC1=CC=C(C=C1)OC(=O)CCCC2=CC=CC=C2)C(=O)NC(CCS(=O)C)C(=O)NC(CC3=CC=CC=C3)C(=O)N(C)CCC(=O)O)N

Isomeric SMILES

CC(=N[C@@H](CC1=CC=C(C=C1)OC(=O)CCCC2=CC=CC=C2)C(=O)N[C@H](CCS(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)CCC(=O)O)N

InChI

InChI=1S/C39H49N5O8S/c1-27(40)41-33(25-30-17-19-31(20-18-30)52-36(47)16-10-15-28-11-6-4-7-12-28)38(49)42-32(22-24-53(3)51)37(48)43-34(26-29-13-8-5-9-14-29)39(50)44(2)23-21-35(45)46/h4-9,11-14,17-20,32-34H,10,15-16,21-26H2,1-3H3,(H2,40,41)(H,42,49)(H,43,48)(H,45,46)/t32-,33+,34+,53?/m1/s1