4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 211361
• Molecular Formular: C30H42N4O6
• Molecular Mass: 554.67768
• Monoisotopic Mass: 554.31043508
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H42N4O6/c1-30(2,3)40-29(39)33-25(16-22-18-31-24-7-5-4-6-23(22)24)27(36)34-14-12-20(13-15-34)26(35)32-17-19-8-10-21(11-9-19)28(37)38/h4-7,18-21,25,31H,8-17H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t19?,21?,25-/m0/s1
• InChIKey: NHOHTKXYTIONDI-AJPKXHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164267271
• PubChem CID: 16403822

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8800368
• LogD (pH = 7.4): 0.14881596
• Log P: 3.1357558
• Molar Refractivity: 149.7771 cm^3
• Polarizability: 59.431675 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds