2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C37H44N2O6 — CID 6609065

About 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6609065) has the molecular formula C37H44N2O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6609065
• Molecular Formula: C37H44N2O6
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.32
• IUPAC Name: 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: COC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)CC=CCC[C@H](Cc2ccccc2)C(=O)O[C@H]1c1ccccc1
• InChI: InChI=1S/C37H44N2O6/c1-44-26-33-35(29-18-10-4-11-19-29)45-37(43)31(22-27-14-6-2-7-15-27)21-13-5-12-20-30(36(42)39-33)24-34(41)38-32(25-40)23-28-16-8-3-9-17-28/h2-12,14-19,30-33,35,40H,13,20-26H2,1H3,(H,38,41)(H,39,42)/t30-,31-,32+,33+,35+/m1/s1
• InChIKey: TVOBNOAIUYLTFH-MWTNOQARSA-N
• XLogP: 4.73
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	4.73
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-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6609065) is 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is COC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)CC=CCC[C@H](Cc2ccccc2)C(=O)O[C@H]1c1ccccc1.

What is the InChIKey of 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The InChIKey is TVOBNOAIUYLTFH-MWTNOQARSA-N. The full InChI is InChI=1S/C37H44N2O6/c1-44-26-33-35(29-18-10-4-11-19-29)45-37(43)31(22-27-14-6-2-7-15-27)21-13-5-12-20-30(36(42)39-33)24-34(41)38-32(25-40)23-28-16-8-3-9-17-28/h2-12,14-19,30-33,35,40H,13,20-26H2,1H3,(H,38,41)(H,39,42)/t30-,31-,32+,33+,35+/m1/s1.

What are the key properties of 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 612.77 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6609065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).