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

C36H42N2O6 — CID 5066357

IUPAC2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
SMILESCOCC1NC(=O)C(CC(=O)NC(CO)Cc2ccccc2)CC=CCC(Cc2ccccc2)C(=O)OC1c1ccccc1
InChIInChI=1S/C36H42N2O6/c1-43-25-32-34(28-17-9-4-10-18-28)44-36(42)30(21-26-13-5-2-6-14-26)20-12-11-19-29(35(41)38-32)23-33(40)37-31(24-39)22-27-15-7-3-8-16-27/h2-18,29-32,34,39H,19-25H2,1H3,(H,37,40)(H,38,41)
InChIKeyOWWQPBRONYWRHK-UHFFFAOYSA-N
MW598.74 g/mol
LogP4.34
Rot. Bonds11

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

2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (PubChem CID 5066357) has the molecular formula C36H42N2O6 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
PubChem CID5066357
Molecular FormulaC36H42N2O6
Molecular Weight598.74 g/mol
Exact Mass598.30
IUPAC Name2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
SMILESCOCC1NC(=O)C(CC(=O)NC(CO)Cc2ccccc2)CC=CCC(Cc2ccccc2)C(=O)OC1c1ccccc1
InChIInChI=1S/C36H42N2O6/c1-43-25-32-34(28-17-9-4-10-18-28)44-36(42)30(21-26-13-5-2-6-14-26)20-12-11-19-29(35(41)38-32)23-33(40)37-31(24-39)22-27-15-7-3-8-16-27/h2-18,29-32,34,39H,19-25H2,1H3,(H,37,40)(H,38,41)
InChIKeyOWWQPBRONYWRHK-UHFFFAOYSA-N
XLogP4.34
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
The IUPAC name of 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (CID 5066357) is 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.
What is the SMILES notation for 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
The canonical SMILES for 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is COCC1NC(=O)C(CC(=O)NC(CO)Cc2ccccc2)CC=CCC(Cc2ccccc2)C(=O)OC1c1ccccc1.
What is the InChIKey of 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
The InChIKey is OWWQPBRONYWRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O6/c1-43-25-32-34(28-17-9-4-10-18-28)44-36(42)30(21-26-13-5-2-6-14-26)20-12-11-19-29(35(41)38-32)23-33(40)37-31(24-39)22-27-15-7-3-8-16-27/h2-18,29-32,34,39H,19-25H2,1H3,(H,37,40)(H,38,41).
What are the key properties of 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide has a molecular weight of 598.74 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is sourced from PubChem (CID 5066357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).