2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C36H42N2O6 — CID 6608633

About 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6608633) has the molecular formula C36H42N2O6 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6608633
• Molecular Formula: C36H42N2O6
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C36H42N2O6/c39-24-31(21-27-11-5-3-6-12-27)37-34(40)23-30-15-9-1-2-10-16-35(41)44-26-32(38-36(30)42)22-28-17-19-33(20-18-28)43-25-29-13-7-4-8-14-29/h1,3-9,11-14,17-20,30-32,39H,2,10,15-16,21-26H2,(H,37,40)(H,38,42)/t30-,31-,32+/m1/s1
• InChIKey: WMEJREJJZDXOQI-IWWXRALLSA-N
• XLogP: 4.69
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.69
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)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6608633) is 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

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

The canonical SMILES for 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)N[C@@H](CO)Cc1ccccc1.

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

The InChIKey is WMEJREJJZDXOQI-IWWXRALLSA-N. The full InChI is InChI=1S/C36H42N2O6/c39-24-31(21-27-11-5-3-6-12-27)37-34(40)23-30-15-9-1-2-10-16-35(41)44-26-32(38-36(30)42)22-28-17-19-33(20-18-28)43-25-29-13-7-4-8-14-29/h1,3-9,11-14,17-20,30-32,39H,2,10,15-16,21-26H2,(H,37,40)(H,38,42)/t30-,31-,32+/m1/s1.

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

2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 598.74 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6608633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).