N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide

C34H42N6O3 — CID 70055217

About N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide

N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide (PubChem CID 70055217) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide
• PubChem CID: 70055217
• Molecular Formula: C34H42N6O3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N(C(=O)C(Cc1ccccc1)Cc1ccccc1)[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1
• InChI: InChI=1S/C34H42N6O3/c35-29(21-28-22-36-23-39-28)34(43)40(30(20-26-14-8-3-9-15-26)31(41)32-37-16-17-38-32)33(42)27(18-24-10-4-1-5-11-24)19-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-17,22-23,26-27,29-31,41H,3,8-9,14-15,18-21,35H2,(H,36,39)(H,37,38)/t29-,30-,31+/m0/s1
• InChIKey: CRAYWLWQFJTRGH-RWSKJCERSA-N
• XLogP: 4.53
• TPSA: 140.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide?

The IUPAC name of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide (CID 70055217) is N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide?

The canonical SMILES for N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide is N[C@@H](Cc1cnc[nH]1)C(=O)N(C(=O)C(Cc1ccccc1)Cc1ccccc1)[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1.

What is the InChIKey of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide?

The InChIKey is CRAYWLWQFJTRGH-RWSKJCERSA-N. The full InChI is InChI=1S/C34H42N6O3/c35-29(21-28-22-36-23-39-28)34(43)40(30(20-26-14-8-3-9-15-26)31(41)32-37-16-17-38-32)33(42)27(18-24-10-4-1-5-11-24)19-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-17,22-23,26-27,29-31,41H,3,8-9,14-15,18-21,35H2,(H,36,39)(H,37,38)/t29-,30-,31+/m0/s1.

What are the key properties of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide?

N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide has a molecular weight of 582.75 g/mol, XLogP of 4.53, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 70055217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).