benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate

C28H41N3O7 — CID 143884008

About benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate (PubChem CID 143884008) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
• PubChem CID: 143884008
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
• SMILES: O=C(C[C@H]1C/C=C\CCCCC(=O)OCC(CCCCNC(=O)OCc2ccccc2)NC1=O)NCCO
• InChI: InChI=1S/C28H41N3O7/c32-18-17-29-25(33)19-23-13-7-2-1-3-8-15-26(34)37-21-24(31-27(23)35)14-9-10-16-30-28(36)38-20-22-11-5-4-6-12-22/h2,4-7,11-12,23-24,32H,1,3,8-10,13-21H2,(H,29,33)(H,30,36)(H,31,35)/b7-2-/t23-,24?/m1/s1
• InChIKey: DDJAFYBVINRRSQ-XBEFZLSMSA-N
• XLogP: 2.75
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
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-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate (CID 143884008) is benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate is O=C(C[C@H]1C/C=C\CCCCC(=O)OCC(CCCCNC(=O)OCc2ccccc2)NC1=O)NCCO.

What is the InChIKey of benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The InChIKey is DDJAFYBVINRRSQ-XBEFZLSMSA-N. The full InChI is InChI=1S/C28H41N3O7/c32-18-17-29-25(33)19-23-13-7-2-1-3-8-15-26(34)37-21-24(31-27(23)35)14-9-10-16-30-28(36)38-20-22-11-5-4-6-12-22/h2,4-7,11-12,23-24,32H,1,3,8-10,13-21H2,(H,29,33)(H,30,36)(H,31,35)/b7-2-/t23-,24?/m1/s1.

What are the key properties of benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate has a molecular weight of 531.65 g/mol, XLogP of 2.75, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(6R,8Z)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 143884008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).