(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 202065
• Molecular Formular: C27H36N4O6
• Molecular Mass: 512.59794
• Monoisotopic Mass: 512.26348489
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)Cc3c[nH]c4c3cccc4)CC2)CCC1
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36N4O6/c1-27(2,3)37-26(36)31-12-6-9-22(31)24(33)30-13-10-17(11-14-30)23(32)29-21(25(34)35)15-18-16-28-20-8-5-4-7-19(18)20/h4-5,7-8,16-17,21-22,28H,6,9-15H2,1-3H3,(H,29,32)(H,34,35)/t21-,22-/m0/s1
• InChIKey: CRHNACJTEUDXNS-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164257975
• PubChem CID: 16399987

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5532107
• LogD (pH = 7.4): -1.0730711
• Log P: 2.1181412
• Molar Refractivity: 136.0598 cm^3
• Polarizability: 53.920578 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds