benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate

C37H43N5O4 — CID 54028875

About benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 54028875) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54028875
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(Cc1ccccc1)N(CC(=O)NCC1(c2ccccc2)CCC1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H43N5O4/c1-36(2,22-28-13-6-3-7-14-28)42(24-33(43)39-26-37(19-12-20-37)30-17-10-5-11-18-30)34(44)32(21-31-23-38-27-40-31)41-35(45)46-25-29-15-8-4-9-16-29/h3-11,13-18,23,27,32H,12,19-22,24-26H2,1-2H3,(H,38,40)(H,39,43)(H,41,45)/t32-/m0/s1
• InChIKey: LEDXAWZQMWYPDR-YTTGMZPUSA-N
• XLogP: 5.34
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 54028875) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate is CC(C)(Cc1ccccc1)N(CC(=O)NCC1(c2ccccc2)CCC1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is LEDXAWZQMWYPDR-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-36(2,22-28-13-6-3-7-14-28)42(24-33(43)39-26-37(19-12-20-37)30-17-10-5-11-18-30)34(44)32(21-31-23-38-27-40-31)41-35(45)46-25-29-15-8-4-9-16-29/h3-11,13-18,23,27,32H,12,19-22,24-26H2,1-2H3,(H,38,40)(H,39,43)(H,41,45)/t32-/m0/s1.

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

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 621.78 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54028875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).