N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

C38H36N4O2 — CID 54018973

About N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (PubChem CID 54018973) has the molecular formula C38H36N4O2 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 54018973
• Molecular Formula: C38H36N4O2
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
• SMILES: O=C(N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccccc1)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
• InChI: InChI=1S/C38H36N4O2/c43-37(42-36(24-33-25-39-26-41-33)38(44)40-21-20-27-10-2-1-3-11-27)32(22-30-16-8-14-28-12-4-6-18-34(28)30)23-31-17-9-15-29-13-5-7-19-35(29)31/h1-19,25-26,32,36H,20-24H2,(H,39,41)(H,40,44)(H,42,43)/t36-/m0/s1
• InChIKey: KXOZHISXHFBAPH-BHVANESWSA-N
• XLogP: 6.20
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (CID 54018973) is N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.

What is the SMILES notation for N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The canonical SMILES for N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccccc1)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.

What is the InChIKey of N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The InChIKey is KXOZHISXHFBAPH-BHVANESWSA-N. The full InChI is InChI=1S/C38H36N4O2/c43-37(42-36(24-33-25-39-26-41-33)38(44)40-21-20-27-10-2-1-3-11-27)32(22-30-16-8-14-28-12-4-6-18-34(28)30)23-31-17-9-15-29-13-5-7-19-35(29)31/h1-19,25-26,32,36H,20-24H2,(H,39,41)(H,40,44)(H,42,43)/t36-/m0/s1.

What are the key properties of N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 580.73 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 54018973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).