(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

C31H37N5O3 — CID 138545190

About (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 138545190) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
• PubChem CID: 138545190
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1
• InChI: InChI=1S/C31H37N5O3/c1-21(30-32-20-25(34-30)17-22-9-4-2-5-10-22)33-31(39)26(35-28(37)18-23-14-15-23)19-29(38)36-16-8-13-27(36)24-11-6-3-7-12-24/h2-7,9-12,20-21,23,26-27H,8,13-19H2,1H3,(H,32,34)(H,33,39)(H,35,37)/t21-,26-,27+/m0/s1
• InChIKey: ZXBKCQNIWAUWNF-NJTBCWBZSA-N
• XLogP: 4.22
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 138545190) is (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1.

What is the InChIKey of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

The InChIKey is ZXBKCQNIWAUWNF-NJTBCWBZSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-21(30-32-20-25(34-30)17-22-9-4-2-5-10-22)33-31(39)26(35-28(37)18-23-14-15-23)19-29(38)36-16-8-13-27(36)24-11-6-3-7-12-24/h2-7,9-12,20-21,23,26-27H,8,13-19H2,1H3,(H,32,34)(H,33,39)(H,35,37)/t21-,26-,27+/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 527.67 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 138545190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).