benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate

C32H40N4O7 — CID 162007145

About benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate

benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate (PubChem CID 162007145) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate
• PubChem CID: 162007145
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC(C)C(=O)C(=O)N1CC(C(=O)NC(Cc2ccccc2)C(N)=O)C1
• InChI: InChI=1S/C32H40N4O7/c1-20(2)14-25(35-32(42)43-19-23-12-8-5-9-13-23)27(37)15-21(3)28(38)31(41)36-17-24(18-36)30(40)34-26(29(33)39)16-22-10-6-4-7-11-22/h4-13,20-21,24-26H,14-19H2,1-3H3,(H2,33,39)(H,34,40)(H,35,42)
• InChIKey: YSZDQVCLMDEUJN-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate?

The IUPAC name of benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate (CID 162007145) is benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate.

What is the SMILES notation for benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate?

The canonical SMILES for benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC(C)C(=O)C(=O)N1CC(C(=O)NC(Cc2ccccc2)C(N)=O)C1.

What is the InChIKey of benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate?

The InChIKey is YSZDQVCLMDEUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-20(2)14-25(35-32(42)43-19-23-12-8-5-9-13-23)27(37)15-21(3)28(38)31(41)36-17-24(18-36)30(40)34-26(29(33)39)16-22-10-6-4-7-11-22/h4-13,20-21,24-26H,14-19H2,1-3H3,(H2,33,39)(H,34,40)(H,35,42).

What are the key properties of benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate?

benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate has a molecular weight of 592.69 g/mol, XLogP of 2.16, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[9-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-2,7-dimethyl-5,8,9-trioxononan-4-yl]carbamate is sourced from PubChem (CID 162007145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).