(2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide

C32H31FN6O3 — CID 146000093

About (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide

(2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide (PubChem CID 146000093) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide
• PubChem CID: 146000093
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide
• SMILES: N[C@H](NC(=O)[C@H](CC(=O)C1CCC[C@@H]1c1ccccc1)Nc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1
• InChI: InChI=1S/C32H31FN6O3/c33-23-14-5-4-11-22(23)26-18-35-30(36-26)29(34)39-31(41)25(38-32-37-24-15-6-7-16-28(24)42-32)17-27(40)21-13-8-12-20(21)19-9-2-1-3-10-19/h1-7,9-11,14-16,18,20-21,25,29H,8,12-13,17,34H2,(H,35,36)(H,37,38)(H,39,41)/t20-,21?,25+,29-/m1/s1
• InChIKey: YJDMNPONESQXJY-QQMFVSGGSA-N
• XLogP: 5.45
• TPSA: 138.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide?

The IUPAC name of (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide (CID 146000093) is (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide.

What is the SMILES notation for (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide?

The canonical SMILES for (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide is N[C@H](NC(=O)[C@H](CC(=O)C1CCC[C@@H]1c1ccccc1)Nc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1.

What is the InChIKey of (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide?

The InChIKey is YJDMNPONESQXJY-QQMFVSGGSA-N. The full InChI is InChI=1S/C32H31FN6O3/c33-23-14-5-4-11-22(23)26-18-35-30(36-26)29(34)39-31(41)25(38-32-37-24-15-6-7-16-28(24)42-32)17-27(40)21-13-8-12-20(21)19-9-2-1-3-10-19/h1-7,9-11,14-16,18,20-21,25,29H,8,12-13,17,34H2,(H,35,36)(H,37,38)(H,39,41)/t20-,21?,25+,29-/m1/s1.

What are the key properties of (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide?

(2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide has a molecular weight of 566.64 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(R)-amino-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3-benzoxazol-2-ylamino)-4-oxo-4-[(2S)-2-phenylcyclopentyl]butanamide is sourced from PubChem (CID 146000093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).