benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

C41H51N3O7 — CID 6608813

About benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (PubChem CID 6608813) has the molecular formula C41H51N3O7 and a molecular weight of 697.87 g/mol. Its IUPAC name is benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• PubChem CID: 6608813
• Molecular Formula: C41H51N3O7
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.37
• IUPAC Name: benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• SMILES: O=C(NCCCC[C@H]1COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1)OCc1ccccc1
• InChI: InChI=1S/C41H51N3O7/c45-26-25-44(29-33-17-7-2-8-18-33)38(46)28-35-21-11-4-12-22-36(27-32-15-5-1-6-16-32)40(48)50-31-37(43-39(35)47)23-13-14-24-42-41(49)51-30-34-19-9-3-10-20-34/h1-11,15-20,35-37,45H,12-14,21-31H2,(H,42,49)(H,43,47)/t35-,36-,37+/m1/s1
• InChIKey: ZNUMOCODROHEMY-RQOYOAKWSA-N
• XLogP: 5.74
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	5.74
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,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (CID 6608813) is benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-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,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is O=C(NCCCC[C@H]1COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1)OCc1ccccc1.

What is the InChIKey of benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The InChIKey is ZNUMOCODROHEMY-RQOYOAKWSA-N. The full InChI is InChI=1S/C41H51N3O7/c45-26-25-44(29-33-17-7-2-8-18-33)38(46)28-35-21-11-4-12-22-36(27-32-15-5-1-6-16-32)40(48)50-31-37(43-39(35)47)23-13-14-24-42-41(49)51-30-34-19-9-3-10-20-34/h1-11,15-20,35-37,45H,12-14,21-31H2,(H,42,49)(H,43,47)/t35-,36-,37+/m1/s1.

What are the key properties of benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate has a molecular weight of 697.87 g/mol, XLogP of 5.74, 15 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,12R)-12-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 6608813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).