(2S)-N-(carbamoylmethyl)-4-methyl-2-({1-[1-(4-methylbenzenesulfonamido)cyclohexanecarbonyl]pyrrolidin-2-yl}formamido)pentanamide

• ChemBase ID: 187307
• Molecular Formular: C27H41N5O6S
• Molecular Mass: 563.70934
• Monoisotopic Mass: 563.27775506
• SMILES: S(=O)(=O)(NC1(C(=O)N2C(C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CCC2)CCCCC1)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H41N5O6S/c1-18(2)16-21(24(34)29-17-23(28)33)30-25(35)22-8-7-15-32(22)26(36)27(13-5-4-6-14-27)31-39(37,38)20-11-9-19(3)10-12-20/h9-12,18,21-22,31H,4-8,13-17H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t21-,22?/m0/s1
• InChIKey: IRISLIVIXHVISZ-HMTLIYDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(carbamoylmethyl)-4-methyl-2-({1-[1-(4-methylbenzenesulfonamido)cyclohexanecarbonyl]pyrrolidin-2-yl}formamido)pentanamide
• IUPAC Traditional name: (2S)-N-(carbamoylmethyl)-4-methyl-2-({1-[1-(4-methylbenzenesulfonamido)cyclohexanecarbonyl]pyrrolidin-2-yl}formamido)pentanamide

Database IDs

• PubChem SID: 164243217
• PubChem CID: 16396790

CALCULATED PROPERTIES

• Acid pKa: 10.344152
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3632814
• LogD (pH = 7.4): 1.3628496
• Log P: 1.363287
• Molar Refractivity: 145.8756 cm^3
• Polarizability: 57.666084 Å^3
• Polar Surface Area: 167.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds