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

C27H37N3O7 — CID 5187698

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

benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 5187698) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 5187698
• Molecular Formula: C27H37N3O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.26
• IUPAC Name: benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: CC1COC(=O)C(NC(=O)OCc2ccccc2)CC=CCC(CC(=O)NC2(CO)CCCC2)C(=O)N1
• InChI: InChI=1S/C27H37N3O7/c1-19-16-36-25(34)22(29-26(35)37-17-20-9-3-2-4-10-20)12-6-5-11-21(24(33)28-19)15-23(32)30-27(18-31)13-7-8-14-27/h2-6,9-10,19,21-22,31H,7-8,11-18H2,1H3,(H,28,33)(H,29,35)(H,30,32)
• InChIKey: BHAKXJXHHOUKMX-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
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-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 5187698) is benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

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

The canonical SMILES for benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is CC1COC(=O)C(NC(=O)OCc2ccccc2)CC=CCC(CC(=O)NC2(CO)CCCC2)C(=O)N1.

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

The InChIKey is BHAKXJXHHOUKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-19-16-36-25(34)22(29-26(35)37-17-20-9-3-2-4-10-20)12-6-5-11-21(24(33)28-19)15-23(32)30-27(18-31)13-7-8-14-27/h2-6,9-10,19,21-22,31H,7-8,11-18H2,1H3,(H,28,33)(H,29,35)(H,30,32).

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

benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 515.61 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 5187698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).