benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate

C32H39N3O7 — CID 4186734

About benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate

benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate (PubChem CID 4186734) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate
• PubChem CID: 4186734
• Molecular Formula: C32H39N3O7
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.28
• IUPAC Name: benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate
• SMILES: O=C(CC1CC=CCC(NC(=O)OCc2ccccc2)C(=O)OCC2CCCN2C1=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C32H39N3O7/c36-20-26(18-23-10-3-1-4-11-23)33-29(37)19-25-14-7-8-16-28(34-32(40)42-21-24-12-5-2-6-13-24)31(39)41-22-27-15-9-17-35(27)30(25)38/h1-8,10-13,25-28,36H,9,14-22H2,(H,33,37)(H,34,40)
• InChIKey: IZBNNNXOKCIELW-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

The IUPAC name of benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate (CID 4186734) is benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate.

What is the SMILES notation for benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

The canonical SMILES for benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate is O=C(CC1CC=CCC(NC(=O)OCc2ccccc2)C(=O)OCC2CCCN2C1=O)NC(CO)Cc1ccccc1.

What is the InChIKey of benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

The InChIKey is IZBNNNXOKCIELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7/c36-20-26(18-23-10-3-1-4-11-23)33-29(37)19-25-14-7-8-16-28(34-32(40)42-21-24-12-5-2-6-13-24)31(39)41-22-27-15-9-17-35(27)30(25)38/h1-8,10-13,25-28,36H,9,14-22H2,(H,33,37)(H,34,40).

What are the key properties of benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate has a molecular weight of 577.68 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate is sourced from PubChem (CID 4186734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).