benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H39N5O7 — CID 138480762

About benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 138480762) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 138480762
• Molecular Formula: C31H39N5O7
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.28
• IUPAC Name: benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)C(=O)N1CC(C(=O)NC(Cc2ccccc2)C(N)=O)C1
• InChI: InChI=1S/C31H39N5O7/c1-19(2)14-25(35-31(42)43-18-22-12-8-5-9-13-22)29(40)33-20(3)26(37)30(41)36-16-23(17-36)28(39)34-24(27(32)38)15-21-10-6-4-7-11-21/h4-13,19-20,23-25H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,39)(H,35,42)
• InChIKey: ULXNRGLWACOPLG-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
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-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 138480762) is benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)C(=O)N1CC(C(=O)NC(Cc2ccccc2)C(N)=O)C1.

What is the InChIKey of benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ULXNRGLWACOPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-19(2)14-25(35-31(42)43-18-22-12-8-5-9-13-22)29(40)33-20(3)26(37)30(41)36-16-23(17-36)28(39)34-24(27(32)38)15-21-10-6-4-7-11-21/h4-13,19-20,23-25H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,39)(H,35,42).

What are the key properties of benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 593.68 g/mol, XLogP of 1.07, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138480762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).