2,5-bis(azanyl)-2-(2-azanyl-3-phenyl-propanoyl)-6-methyl-3-(methylsulfanylmethyl)-4-oxidanylidene-3-pyridin-3-ylcarbonyl-octanoic acid

Systemtic Name: 2,5-bis(azanyl)-2-(2-azanyl-3-phenyl-propanoyl)-6-methyl-3-(methylsulfanylmethyl)-4-oxidanylidene-3-pyridin-3-ylcarbonyl-octanoic acid Openeye Name: 2,5-diamino-2-(2-amino-3-phenyl-propanoyl)-6-methyl-3-(methylsulfanylmethyl)-4-oxo-3-(pyridine-3-carbonyl)octanoic acid CAS Name: 2,5-diamino-2-(2-amino-1-oxo-3-phenylpropyl)-6-methyl-3-[(methylthio)methyl]-4-oxo-3-[oxo(3-pyridinyl)methyl]octanoic acid IUPAC Name: 2,5-diamino-2-(2-amino-3-phenylpropanoyl)-6-methyl-3-(methylsulfanylmethyl)-4-oxo-3-(pyridine-3-carbonyl)octanoic acid Traditional Name: 2,5-diamino-4-keto-6-methyl-3-[(methylthio)methyl]-3-nicotinoyl-2-phenylalanyl-caprylic acid Formula: C26H34N4O5S MolecularWeight: 514.63696

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)C(CSC)(C(=O)C1=CN=CC=C1)C(C(=O)C(CC2=CC=CC=C2)N)(C(=O)O)N)N

Isomeric SMILES

CCC(C)C(C(=O)C(CSC)(C(=O)C1=CN=CC=C1)C(C(=O)C(CC2=CC=CC=C2)N)(C(=O)O)N)N

InChI

InChI=1S/C26H34N4O5S/c1-4-16(2)20(28)23(33)25(15-36-3,21(31)18-11-8-12-30-14-18)26(29,24(34)35)22(32)19(27)13-17-9-6-5-7-10-17/h5-12,14,16,19-20H,4,13,15,27-29H2,1-3H3,(H,34,35)