2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C36H42N2O6 — CID 6607816

About 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6607816) has the molecular formula C36H42N2O6 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6607816
• Molecular Formula: C36H42N2O6
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C36H42N2O6/c39-23-32(21-28-14-6-2-7-15-28)37-34(40)22-30-18-10-11-19-31(20-27-12-4-1-5-13-27)36(42)44-26-33(38-35(30)41)25-43-24-29-16-8-3-9-17-29/h1-17,30-33,39H,18-26H2,(H,37,40)(H,38,41)/t30-,31+,32+,33+/m1/s1
• InChIKey: ZNLZSNKNKPOHEC-GJBCSVNNSA-N
• XLogP: 4.17
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.17
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,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6607816) is 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1.

What is the InChIKey of 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

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

What are the key properties of 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 598.74 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6607816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).