2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide

C44H50N2O6 — CID 6609421

About 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide

2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (PubChem CID 6609421) has the molecular formula C44H50N2O6 and a molecular weight of 702.89 g/mol. Its IUPAC name is 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• PubChem CID: 6609421
• Molecular Formula: C44H50N2O6
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.37
• IUPAC Name: 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C44H50N2O6/c47-30-39(27-35-22-24-41(25-23-35)51-31-36-18-10-5-11-19-36)45-42(48)29-37-20-12-1-2-13-21-38(26-33-14-6-3-7-15-33)44(50)52-32-40(46-43(37)49)28-34-16-8-4-9-17-34/h1,3-12,14-19,22-25,37-40,47H,2,13,20-21,26-32H2,(H,45,48)(H,46,49)/t37-,38-,39+,40+/m1/s1
• InChIKey: JCINRIGVZHDHOO-WESAGZJESA-N
• XLogP: 6.55
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (CID 6609421) is 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

What is the SMILES notation for 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The canonical SMILES for 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is O=C(C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The InChIKey is JCINRIGVZHDHOO-WESAGZJESA-N. The full InChI is InChI=1S/C44H50N2O6/c47-30-39(27-35-22-24-41(25-23-35)51-31-36-18-10-5-11-19-36)45-42(48)29-37-20-12-1-2-13-21-38(26-33-14-6-3-7-15-33)44(50)52-32-40(46-43(37)49)28-34-16-8-4-9-17-34/h1,3-12,14-19,22-25,37-40,47H,2,13,20-21,26-32H2,(H,45,48)(H,46,49)/t37-,38-,39+,40+/m1/s1.

What are the key properties of 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 702.89 g/mol, XLogP of 6.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 6609421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).