methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate

• ChemBase ID: 476668
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C26H28ClN3O3/c1-4-16(2)14-30-15-19(13-22(30)26(32)33-3)28-25(31)24-23(17-8-6-5-7-9-17)20-12-18(27)10-11-21(20)29-24/h4-12,19,22,29H,13-15H2,1-3H3,(H,28,31)/b16-4+/t19-,22-/m0/s1
• InChIKey: MRGYABDRRSCPLB-LSEZKIKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-[(2E)-2-methyl-2-buten-1-yl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.795273
• LogD (pH = 7.4): 4.4609075
• Log P: 4.4815216
• Molar Refractivity: 131.241 cm^3
• Polarizability: 52.77843 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.65
• LOG S: -7.18
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6