(4S)-4-[(6-cyclohexylsulfanyl-2-phenyl-pyrimidin-4-yl)carbonylamino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[(6-cyclohexylsulfanyl-2-phenyl-pyrimidin-4-yl)carbonylamino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[(6-cyclohexylsulfanyl-2-phenyl-pyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[6-(cyclohexylthio)-2-phenyl-4-pyrimidinyl]-oxomethyl]amino]-5-(4-ethoxycarbonyl-1-piperazinyl)-5-oxopentanoic acid IUPAC Name: (4S)-4-[(6-cyclohexylsulfanyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid Traditional Name: (4S)-5-(4-carbethoxypiperazino)-4-[[6-(cyclohexylthio)-2-phenyl-pyrimidine-4-carbonyl]amino]-5-keto-valeric acid Formula: C29H37N5O6S MolecularWeight: 583.69898

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)SC4CCCCC4

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)SC4CCCCC4

InChI

InChI=1S/C29H37N5O6S/c1-2-40-29(39)34-17-15-33(16-18-34)28(38)22(13-14-25(35)36)31-27(37)23-19-24(41-21-11-7-4-8-12-21)32-26(30-23)20-9-5-3-6-10-20/h3,5-6,9-10,19,21-22H,2,4,7-8,11-18H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1