(2R)-2-{[(2S)-1-{1-[(2R)-2-aminopropanoyl]-4-phenylpiperidine-4-carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide

• ChemBase ID: 200758
• Molecular Formular: C28H42N6O5
• Molecular Mass: 542.67028
• Monoisotopic Mass: 542.32166847
• SMILES: C(=O)(N1[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1)C1(CCN(C(=O)[C@H](N)C)CC1)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C1(CCN(CC1)C(=O)[C@H](N)C)c1ccccc1)C
• InChI: InChI=1S/C28H42N6O5/c1-18(2)16-21(24(36)31-17-23(30)35)32-25(37)22-10-7-13-34(22)27(39)28(20-8-5-4-6-9-20)11-14-33(15-12-28)26(38)19(3)29/h4-6,8-9,18-19,21-22H,7,10-17,29H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)/t19-,21-,22+/m1/s1
• InChIKey: DHSJVRGJYFXIKE-FCEUIQTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(2S)-1-{1-[(2R)-2-aminopropanoyl]-4-phenylpiperidine-4-carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-{[(2S)-1-{1-[(2R)-2-aminopropanoyl]-4-phenylpiperidine-4-carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide

Database IDs

• PubChem SID: 164256668
• PubChem CID: 16399705

CALCULATED PROPERTIES

• Acid pKa: 12.2236805
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.283993
• LogD (pH = 7.4): -1.6544293
• Log P: -0.633861
• Molar Refractivity: 145.674 cm^3
• Polarizability: 57.000774 Å^3
• Polar Surface Area: 167.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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