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

C39H41N5O5 — CID 10818103

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

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (PubChem CID 10818103) has the molecular formula C39H41N5O5 and a molecular weight of 659.79 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
• PubChem CID: 10818103
• Molecular Formula: C39H41N5O5
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.31
• IUPAC Name: benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
• SMILES: C[C@H](Cc1ccccc1)NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C39H41N5O5/c1-29(21-30-11-5-2-6-12-30)42-37(45)25-44(24-31-17-19-35(20-18-31)48-26-32-13-7-3-8-14-32)38(46)36(22-34-23-40-28-41-34)43-39(47)49-27-33-15-9-4-10-16-33/h2-20,23,28-29,36H,21-22,24-27H2,1H3,(H,40,41)(H,42,45)(H,43,47)/t29-,36+/m1/s1
• InChIKey: LHWFFKQEXHJCEB-ZADIWHOSSA-N
• XLogP: 5.60
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (CID 10818103) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)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-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is C[C@H](Cc1ccccc1)NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.

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

The InChIKey is LHWFFKQEXHJCEB-ZADIWHOSSA-N. The full InChI is InChI=1S/C39H41N5O5/c1-29(21-30-11-5-2-6-12-30)42-37(45)25-44(24-31-17-19-35(20-18-31)48-26-32-13-7-3-8-14-32)38(46)36(22-34-23-40-28-41-34)43-39(47)49-27-33-15-9-4-10-16-33/h2-20,23,28-29,36H,21-22,24-27H2,1H3,(H,40,41)(H,42,45)(H,43,47)/t29-,36+/m1/s1.

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

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 659.79 g/mol, XLogP of 5.60, 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-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10818103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).