benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate

C27H41N3O6 — CID 57115635

About benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate

benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate (PubChem CID 57115635) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
• PubChem CID: 57115635
• Molecular Formula: C27H41N3O6
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.30
• IUPAC Name: benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
• SMILES: CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C27H41N3O6/c1-5-7-8-9-10-14-17-22(25(32)35-6-2)28-20(3)24(31)30-23(18-29(4)27(30)34)26(33)36-19-21-15-12-11-13-16-21/h11-13,15-16,20,22-23,28H,5-10,14,17-19H2,1-4H3/t20-,22-,23-/m0/s1
• InChIKey: QMNLTDSSAQUUKO-PMVMPFDFSA-N
• XLogP: 3.65
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The IUPAC name of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate (CID 57115635) is benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate.

What is the SMILES notation for benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The canonical SMILES for benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate is CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OCc1ccccc1)C(=O)OCC.

What is the InChIKey of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The InChIKey is QMNLTDSSAQUUKO-PMVMPFDFSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-5-7-8-9-10-14-17-22(25(32)35-6-2)28-20(3)24(31)30-23(18-29(4)27(30)34)26(33)36-19-21-15-12-11-13-16-21/h11-13,15-16,20,22-23,28H,5-10,14,17-19H2,1-4H3/t20-,22-,23-/m0/s1.

What are the key properties of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 3.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 57115635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).