benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate

C38H39N5O5 — CID 70153695

About benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate (PubChem CID 70153695) has the molecular formula C38H39N5O5 and a molecular weight of 645.76 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate
• PubChem CID: 70153695
• Molecular Formula: C38H39N5O5
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.30
• IUPAC Name: benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate
• SMILES: O=C(CN(Cc1ccc(-c2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)NCCOCc1ccccc1
• InChI: InChI=1S/C38H39N5O5/c44-36(40-20-21-47-26-30-10-4-1-5-11-30)25-43(24-29-16-18-33(19-17-29)32-14-8-3-9-15-32)37(45)35(22-34-23-39-28-41-34)42-38(46)48-27-31-12-6-2-7-13-31/h1-19,23,28,35H,20-22,24-27H2,(H,39,41)(H,40,44)(H,42,46)/t35-/m0/s1
• InChIKey: WEMLPYSBVJXNTD-DHUJRADRSA-N
• XLogP: 5.28
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate (CID 70153695) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate is O=C(CN(Cc1ccc(-c2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)NCCOCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate?

The InChIKey is WEMLPYSBVJXNTD-DHUJRADRSA-N. The full InChI is InChI=1S/C38H39N5O5/c44-36(40-20-21-47-26-30-10-4-1-5-11-30)25-43(24-29-16-18-33(19-17-29)32-14-8-3-9-15-32)37(45)35(22-34-23-39-28-41-34)42-38(46)48-27-31-12-6-2-7-13-31/h1-19,23,28,35H,20-22,24-27H2,(H,39,41)(H,40,44)(H,42,46)/t35-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate?

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 645.76 g/mol, XLogP of 5.28, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 70153695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).