(2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid

C35H32F2N4O4 — CID 59343672

IUPAC(2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2nc(-c3ccccc3F)n(C3CCCCC3)c2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C35H32F2N4O4/c36-24-17-15-23(16-18-24)21-40-30(33(42)39-29(35(44)45)19-22-9-3-1-4-10-22)20-28-31(34(40)43)41(25-11-5-2-6-12-25)32(38-28)26-13-7-8-14-27(26)37/h1,3-4,7-10,13-18,20,25,29H,2,5-6,11-12,19,21H2,(H,39,42)(H,44,45)/t29-/m0/s1
InChIKeyUCLBOXAZVOYTGI-LJAQVGFWSA-N
MW610.66 g/mol
LogP6.12
Rot. Bonds9

About (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 59343672) has the molecular formula C35H32F2N4O4 and a molecular weight of 610.66 g/mol. Its IUPAC name is (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID59343672
Molecular FormulaC35H32F2N4O4
Molecular Weight610.66 g/mol
Exact Mass610.24
IUPAC Name(2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2nc(-c3ccccc3F)n(C3CCCCC3)c2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C35H32F2N4O4/c36-24-17-15-23(16-18-24)21-40-30(33(42)39-29(35(44)45)19-22-9-3-1-4-10-22)20-28-31(34(40)43)41(25-11-5-2-6-12-25)32(38-28)26-13-7-8-14-27(26)37/h1,3-4,7-10,13-18,20,25,29H,2,5-6,11-12,19,21H2,(H,39,42)(H,44,45)/t29-/m0/s1
InChIKeyUCLBOXAZVOYTGI-LJAQVGFWSA-N
XLogP6.12
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid (CID 59343672) is (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2nc(-c3ccccc3F)n(C3CCCCC3)c2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is UCLBOXAZVOYTGI-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H32F2N4O4/c36-24-17-15-23(16-18-24)21-40-30(33(42)39-29(35(44)45)19-22-9-3-1-4-10-22)20-28-31(34(40)43)41(25-11-5-2-6-12-25)32(38-28)26-13-7-8-14-27(26)37/h1,3-4,7-10,13-18,20,25,29H,2,5-6,11-12,19,21H2,(H,39,42)(H,44,45)/t29-/m0/s1.
What are the key properties of (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 610.66 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59343672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).