(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C30H31FN4O3 — CID 142030633

About (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 142030633) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 142030633
• Molecular Formula: C30H31FN4O3
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.24
• IUPAC Name: (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: NC(=O)[C@@H](NC(=O)[C@@H]1CCCCC1c1ccc(Cn2c(CO)nc3ccccc32)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H31FN4O3/c31-22-15-13-21(14-16-22)28(29(32)37)34-30(38)24-6-2-1-5-23(24)20-11-9-19(10-12-20)17-35-26-8-4-3-7-25(26)33-27(35)18-36/h3-4,7-16,23-24,28,36H,1-2,5-6,17-18H2,(H2,32,37)(H,34,38)/t23?,24-,28+/m1/s1
• InChIKey: PPRBYKRLWFAPMI-PGJXCGDNSA-N
• XLogP: 4.33
• TPSA: 110.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 142030633) is (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCCC1c1ccc(Cn2c(CO)nc3ccccc32)cc1)c1ccc(F)cc1.

What is the InChIKey of (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is PPRBYKRLWFAPMI-PGJXCGDNSA-N. The full InChI is InChI=1S/C30H31FN4O3/c31-22-15-13-21(14-16-22)28(29(32)37)34-30(38)24-6-2-1-5-23(24)20-11-9-19(10-12-20)17-35-26-8-4-3-7-25(26)33-27(35)18-36/h3-4,7-16,23-24,28,36H,1-2,5-6,17-18H2,(H2,32,37)(H,34,38)/t23?,24-,28+/m1/s1.

What are the key properties of (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142030633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).