methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 699731
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C27H33N3O4/c1-15-10-25(33-5)16(2)9-20(15)13-30-14-21(12-24(30)27(32)34-6)29-26(31)19-7-8-23-22(11-19)17(3)18(4)28-23/h7-11,21,24,28H,12-14H2,1-6H3,(H,29,31)/t21-,24-/m0/s1
• InChIKey: KMVDEPUHGLJRHC-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-5-yl)carbonyl]amino}-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7076514
• LogD (pH = 7.4): 4.2419953
• Log P: 4.2556314
• Molar Refractivity: 133.6534 cm^3
• Polarizability: 51.982193 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.97
• LOG S: -6.42
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5