benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate

About benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate

benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate (PubChem CID 6609339) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate.

Molecular Properties

Compound Name	benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
PubChem CID	6609339
Molecular Formula	C28H38N2O7
Molecular Weight	514.62 g/mol
Exact Mass	514.27
IUPAC Name	benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
SMILES	O=C(C[C@H]1CC=CCCCCC(=O)OC[C@H](C(=O)OCc2ccccc2)NC1=O)NC1(CO)CCCC1
InChI	InChI=1S/C28H38N2O7/c31-20-28(15-9-10-16-28)30-24(32)17-22-13-7-2-1-3-8-14-25(33)36-19-23(29-26(22)34)27(35)37-18-21-11-5-4-6-12-21/h2,4-7,11-12,22-23,31H,1,3,8-10,13-20H2,(H,29,34)(H,30,32)/t22-,23-/m1/s1
InChIKey	QPEQPMRKHKHEKM-DHIUTWEWSA-N
XLogP	2.71
TPSA	131.03 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The IUPAC name of benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate (CID 6609339) is benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate.

What is the SMILES notation for benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The canonical SMILES for benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate is O=C(C[C@H]1CC=CCCCCC(=O)OC[C@H](C(=O)OCc2ccccc2)NC1=O)NC1(CO)CCCC1.

What is the InChIKey of benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The InChIKey is QPEQPMRKHKHEKM-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H38N2O7/c31-20-28(15-9-10-16-28)30-24(32)17-22-13-7-2-1-3-8-14-25(33)36-19-23(29-26(22)34)27(35)37-18-21-11-5-4-6-12-21/h2,4-7,11-12,22-23,31H,1,3,8-10,13-20H2,(H,29,34)(H,30,32)/t22-,23-/m1/s1.

What are the key properties of benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate is sourced from PubChem (CID 6609339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).