benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

C30H43N3O7 — CID 6608777

About benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (PubChem CID 6608777) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• PubChem CID: 6608777
• Molecular Formula: C30H43N3O7
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.31
• IUPAC Name: benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• SMILES: O=C1CCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)CO1
• InChI: InChI=1S/C30H43N3O7/c34-20-26-15-10-18-33(26)27(35)19-24-13-6-1-2-7-16-28(36)39-22-25(32-29(24)37)14-8-9-17-31-30(38)40-21-23-11-4-3-5-12-23/h1,3-6,11-12,24-26,34H,2,7-10,13-22H2,(H,31,38)(H,32,37)/t24-,25+,26+/m1/s1
• InChIKey: LDBARKZVIGWZOV-ZNZIZOMTSA-N
• XLogP: 3.23
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (CID 6608777) is benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is O=C1CCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)CO1.

What is the InChIKey of benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The InChIKey is LDBARKZVIGWZOV-ZNZIZOMTSA-N. The full InChI is InChI=1S/C30H43N3O7/c34-20-26-15-10-18-33(26)27(35)19-24-13-6-1-2-7-16-28(36)39-22-25(32-29(24)37)14-8-9-17-31-30(38)40-21-23-11-4-3-5-12-23/h1,3-6,11-12,24-26,34H,2,7-10,13-22H2,(H,31,38)(H,32,37)/t24-,25+,26+/m1/s1.

What are the key properties of benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate has a molecular weight of 557.69 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 6608777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).