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

C35H40N2O6 — CID 4559385

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

2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (PubChem CID 4559385) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is 2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• PubChem CID: 4559385
• Molecular Formula: C35H40N2O6
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.29
• IUPAC Name: 2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• SMILES: O=C(CC1CC=CCC(Cc2ccccc2)C(=O)OCCNC1=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C35H40N2O6/c38-24-31(22-27-15-17-32(18-16-27)43-25-28-11-5-2-6-12-28)37-33(39)23-29-13-7-8-14-30(21-26-9-3-1-4-10-26)35(41)42-20-19-36-34(29)40/h1-12,15-18,29-31,38H,13-14,19-25H2,(H,36,40)(H,37,39)
• InChIKey: NDLZZSDAADGCRS-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.16
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-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The IUPAC name of 2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (CID 4559385) is 2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

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

The canonical SMILES for 2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is O=C(CC1CC=CCC(Cc2ccccc2)C(=O)OCCNC1=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1.

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

The InChIKey is NDLZZSDAADGCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O6/c38-24-31(22-27-15-17-32(18-16-27)43-25-28-11-5-2-6-12-28)37-33(39)23-29-13-7-8-14-30(21-26-9-3-1-4-10-26)35(41)42-20-19-36-34(29)40/h1-12,15-18,29-31,38H,13-14,19-25H2,(H,36,40)(H,37,39).

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

2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 584.71 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 4559385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).