(1r,4r)-4-({[(2S)-1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 208913
• Molecular Formular: C28H39N3O6
• Molecular Mass: 513.62576
• Monoisotopic Mass: 513.28388598
• SMILES: N1([C@H](C(=O)N2[C@H](C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)CCC2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H39N3O6/c1-28(2,3)37-27(36)31-17-21-8-5-4-7-20(21)15-23(31)25(33)30-14-6-9-22(30)24(32)29-16-18-10-12-19(13-11-18)26(34)35/h4-5,7-8,18-19,22-23H,6,9-17H2,1-3H3,(H,29,32)(H,34,35)/t18-,19-,22-,23-/m0/s1
• InChIKey: BODJOSHFTARYQU-ZZTDLJEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[(2S)-1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({[(2S)-1-[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164264823
• PubChem CID: 16402494

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7891126
• LogD (pH = 7.4): 0.05543322
• Log P: 3.0345237
• Molar Refractivity: 137.1309 cm^3
• Polarizability: 53.53497 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds