benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate

C37H50N2O6 — CID 58348080

About benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate (PubChem CID 58348080) has the molecular formula C37H50N2O6 and a molecular weight of 618.82 g/mol. Its IUPAC name is benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate
• PubChem CID: 58348080
• Molecular Formula: C37H50N2O6
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.37
• IUPAC Name: benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate
• SMILES: CC(C)NC(=O)C[C@H]1C/C=C\CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)CC1=O
• InChI: InChI=1S/C37H50N2O6/c1-28(2)39-35(41)25-32-20-11-3-4-12-21-33(23-29-15-7-5-8-16-29)36(42)44-27-31(24-34(32)40)19-13-14-22-38-37(43)45-26-30-17-9-6-10-18-30/h3,5-11,15-18,28,31-33H,4,12-14,19-27H2,1-2H3,(H,38,43)(H,39,41)/b11-3-/t31-,32-,33-/m1/s1
• InChIKey: CZUAKIXDDNBNCY-LIZKUBKKSA-N
• XLogP: 6.72
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate (CID 58348080) is benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate is CC(C)NC(=O)C[C@H]1C/C=C\CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)CC1=O.

What is the InChIKey of benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate?

The InChIKey is CZUAKIXDDNBNCY-LIZKUBKKSA-N. The full InChI is InChI=1S/C37H50N2O6/c1-28(2)39-35(41)25-32-20-11-3-4-12-21-33(23-29-15-7-5-8-16-29)36(42)44-27-31(24-34(32)40)19-13-14-22-38-37(43)45-26-30-17-9-6-10-18-30/h3,5-11,15-18,28,31-33H,4,12-14,19-27H2,1-2H3,(H,38,43)(H,39,41)/b11-3-/t31-,32-,33-/m1/s1.

What are the key properties of benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate has a molecular weight of 618.82 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(3R,6R,8Z,13R)-13-benzyl-5,14-dioxo-6-[2-oxo-2-(propan-2-ylamino)ethyl]-1-oxacyclotetradec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 58348080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).