(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C32H35FN4O3 — CID 142030641

About (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 142030641) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)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-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 142030641
• Molecular Formula: C32H35FN4O3
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.27
• IUPAC Name: (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: NC(=O)[C@@H](NC(=O)[C@@H]1CCCCC1c1ccc(Cn2c(CCCO)nc3ccccc32)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C32H35FN4O3/c33-24-17-15-23(16-18-24)30(31(34)39)36-32(40)26-7-2-1-6-25(26)22-13-11-21(12-14-22)20-37-28-9-4-3-8-27(28)35-29(37)10-5-19-38/h3-4,8-9,11-18,25-26,30,38H,1-2,5-7,10,19-20H2,(H2,34,39)(H,36,40)/t25?,26-,30+/m1/s1
• InChIKey: ZTNDEKRLHLHNKN-NZAZLUKGSA-N
• XLogP: 4.77
• TPSA: 110.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.77
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-(3-hydroxypropyl)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-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 142030641) is (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCCC1c1ccc(Cn2c(CCCO)nc3ccccc32)cc1)c1ccc(F)cc1.

What is the InChIKey of (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is ZTNDEKRLHLHNKN-NZAZLUKGSA-N. The full InChI is InChI=1S/C32H35FN4O3/c33-24-17-15-23(16-18-24)30(31(34)39)36-32(40)26-7-2-1-6-25(26)22-13-11-21(12-14-22)20-37-28-9-4-3-8-27(28)35-29(37)10-5-19-38/h3-4,8-9,11-18,25-26,30,38H,1-2,5-7,10,19-20H2,(H2,34,39)(H,36,40)/t25?,26-,30+/m1/s1.

What are the key properties of (1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 4.77, 10 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-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).