(2R)-5-carbamimidamido-2-{[(2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidin-2-yl]formamido}pentanoic acid

• ChemBase ID: 187429
• Molecular Formular: C24H36N6O6S
• Molecular Mass: 536.64424
• Monoisotopic Mass: 536.2417039
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H36N6O6S/c1-16-6-8-18(9-7-16)37(35,36)29-14-10-17(11-15-29)22(32)30-13-3-5-20(30)21(31)28-19(23(33)34)4-2-12-27-24(25)26/h6-9,17,19-20H,2-5,10-15H2,1H3,(H,28,31)(H,33,34)(H4,25,26,27)/t19-,20+/m1/s1
• InChIKey: PHQMSIGTLABWDI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-{[(2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidin-2-yl]formamido}pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-{[(2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidin-2-yl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164243339
• PubChem CID: 42648545

CALCULATED PROPERTIES

• Acid pKa: 3.5447242
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.74635
• LogD (pH = 7.4): -1.7424389
• Log P: -1.7424326
• Molar Refractivity: 147.1421 cm^3
• Polarizability: 53.290195 Å^3
• Polar Surface Area: 185.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds