benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate

C38H40N6O5 — CID 54237168

About benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate (PubChem CID 54237168) has the molecular formula C38H40N6O5 and a molecular weight of 660.78 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]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-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate
• PubChem CID: 54237168
• Molecular Formula: C38H40N6O5
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.31
• IUPAC Name: benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate
• SMILES: CC(CNC(=O)CN(Cc1ccc(OCc2ccncc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H40N6O5/c1-28(32-10-6-3-7-11-32)21-41-36(45)24-44(23-29-12-14-34(15-13-29)48-25-31-16-18-39-19-17-31)37(46)35(20-33-22-40-27-42-33)43-38(47)49-26-30-8-4-2-5-9-30/h2-19,22,27-28,35H,20-21,23-26H2,1H3,(H,40,42)(H,41,45)(H,43,47)/t28?,35-/m0/s1
• InChIKey: QNJNKUWNOFITIZ-DEGOBNMZSA-N
• XLogP: 5.17
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]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-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate (CID 54237168) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]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-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]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-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate is CC(CNC(=O)CN(Cc1ccc(OCc2ccncc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1.

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

The InChIKey is QNJNKUWNOFITIZ-DEGOBNMZSA-N. The full InChI is InChI=1S/C38H40N6O5/c1-28(32-10-6-3-7-11-32)21-41-36(45)24-44(23-29-12-14-34(15-13-29)48-25-31-16-18-39-19-17-31)37(46)35(20-33-22-40-27-42-33)43-38(47)49-26-30-8-4-2-5-9-30/h2-19,22,27-28,35H,20-21,23-26H2,1H3,(H,40,42)(H,41,45)(H,43,47)/t28?,35-/m0/s1.

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

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate has a molecular weight of 660.78 g/mol, XLogP of 5.17, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 54237168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).