(2S)-N-(carbamoylmethyl)-4-methyl-2-({1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidin-2-yl}formamido)pentanamide

• ChemBase ID: 186912
• Molecular Formular: C26H39N5O6S
• Molecular Mass: 549.68276
• Monoisotopic Mass: 549.26210499
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2C(C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H39N5O6S/c1-17(2)15-21(24(33)28-16-23(27)32)29-25(34)22-5-4-12-31(22)26(35)19-10-13-30(14-11-19)38(36,37)20-8-6-18(3)7-9-20/h6-9,17,19,21-22H,4-5,10-16H2,1-3H3,(H2,27,32)(H,28,33)(H,29,34)/t21-,22?/m0/s1
• InChIKey: NHEMQBHHQZAHQY-HMTLIYDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242822
• PubChem CID: 16396689

CALCULATED PROPERTIES

• Acid pKa: 12.040257
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.15467195
• LogD (pH = 7.4): 0.15466382
• Log P: 0.15467264
• Molar Refractivity: 142.0156 cm^3
• Polarizability: 55.834545 Å^3
• Polar Surface Area: 158.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds