benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C31H37N3O7 — CID 4603963

About benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 4603963) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 4603963
• Molecular Formula: C31H37N3O7
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.26
• IUPAC Name: benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: O=C(NC1CC=CCC(CC(=O)N2CCCC2CO)C(=O)NC(c2ccccc2)COC1=O)OCc1ccccc1
• InChI: InChI=1S/C31H37N3O7/c35-19-25-15-9-17-34(25)28(36)18-24-14-7-8-16-26(33-31(39)41-20-22-10-3-1-4-11-22)30(38)40-21-27(32-29(24)37)23-12-5-2-6-13-23/h1-8,10-13,24-27,35H,9,14-21H2,(H,32,37)(H,33,39)
• InChIKey: VHCUWSQZWNAOAA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	3.02
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-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 4603963) is benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

What is the SMILES notation for benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The canonical SMILES for benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is O=C(NC1CC=CCC(CC(=O)N2CCCC2CO)C(=O)NC(c2ccccc2)COC1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The InChIKey is VHCUWSQZWNAOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c35-19-25-15-9-17-34(25)28(36)18-24-14-7-8-16-26(33-31(39)41-20-22-10-3-1-4-11-22)30(38)40-21-27(32-29(24)37)23-12-5-2-6-13-23/h1-8,10-13,24-27,35H,9,14-21H2,(H,32,37)(H,33,39).

What are the key properties of benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 563.65 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 4603963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).