benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate

C32H35N3O6 — CID 14801869

About benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate

benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate (PubChem CID 14801869) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
• PubChem CID: 14801869
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
• SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H35N3O6/c1-23(29(36)35-28(20-34(2)32(35)39)31(38)41-22-26-16-10-5-11-17-26)33-27(19-18-24-12-6-3-7-13-24)30(37)40-21-25-14-8-4-9-15-25/h3-17,23,27-28,33H,18-22H2,1-2H3/t23-,27-,28-/m0/s1
• InChIKey: CLLUGLDDQWJYGB-RNCAPKPVSA-N
• XLogP: 3.72
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate?

The IUPAC name of benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate (CID 14801869) is benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate.

What is the SMILES notation for benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate?

The canonical SMILES for benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate is C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate?

The InChIKey is CLLUGLDDQWJYGB-RNCAPKPVSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-23(29(36)35-28(20-34(2)32(35)39)31(38)41-22-26-16-10-5-11-17-26)33-27(19-18-24-12-6-3-7-13-24)30(37)40-21-25-14-8-4-9-15-25/h3-17,23,27-28,33H,18-22H2,1-2H3/t23-,27-,28-/m0/s1.

What are the key properties of benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate?

benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate is sourced from PubChem (CID 14801869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).