2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

C32H31FN6O3 — CID 138545172

About 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 138545172) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
• PubChem CID: 138545172
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
• SMILES: C[C@H](NC(=O)C(CC(=O)N1CCCC1c1ccccc1)Nc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1
• InChI: InChI=1S/C32H31FN6O3/c1-20(30-34-19-26(36-30)22-12-5-6-13-23(22)33)35-31(41)25(38-32-37-24-14-7-8-16-28(24)42-32)18-29(40)39-17-9-15-27(39)21-10-3-2-4-11-21/h2-8,10-14,16,19-20,25,27H,9,15,17-18H2,1H3,(H,34,36)(H,35,41)(H,37,38)/t20-,25?,27?/m0/s1
• InChIKey: XFOMLLRHTYLOQT-LAWLFLRMSA-N
• XLogP: 5.77
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 138545172) is 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is C[C@H](NC(=O)C(CC(=O)N1CCCC1c1ccccc1)Nc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1.

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

The InChIKey is XFOMLLRHTYLOQT-LAWLFLRMSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-20(30-34-19-26(36-30)22-12-5-6-13-23(22)33)35-31(41)25(38-32-37-24-14-7-8-16-28(24)42-32)18-29(40)39-17-9-15-27(39)21-10-3-2-4-11-21/h2-8,10-14,16,19-20,25,27H,9,15,17-18H2,1H3,(H,34,36)(H,35,41)(H,37,38)/t20-,25?,27?/m0/s1.

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

2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 566.64 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 138545172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).