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

C29H42N2O5 — CID 4091391

IUPAC2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
SMILESCC(CO)NC(=O)CC1CC=CCC(Cc2ccccc2)C(=O)OCC(CC2CCCCC2)NC1=O
InChIInChI=1S/C29H42N2O5/c1-21(19-32)30-27(33)18-24-14-8-9-15-25(16-22-10-4-2-5-11-22)29(35)36-20-26(31-28(24)34)17-23-12-6-3-7-13-23/h2,4-5,8-11,21,23-26,32H,3,6-7,12-20H2,1H3,(H,30,33)(H,31,34)
InChIKeyOKMQKRJXJHAWON-UHFFFAOYSA-N
MW498.66 g/mol
LogP3.70
Rot. Bonds8

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

2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 4091391) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
PubChem CID4091391
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Name2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
SMILESCC(CO)NC(=O)CC1CC=CCC(Cc2ccccc2)C(=O)OCC(CC2CCCCC2)NC1=O
InChIInChI=1S/C29H42N2O5/c1-21(19-32)30-27(33)18-24-14-8-9-15-25(16-22-10-4-2-5-11-22)29(35)36-20-26(31-28(24)34)17-23-12-6-3-7-13-23/h2,4-5,8-11,21,23-26,32H,3,6-7,12-20H2,1H3,(H,30,33)(H,31,34)
InChIKeyOKMQKRJXJHAWON-UHFFFAOYSA-N
XLogP3.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
The IUPAC name of 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (CID 4091391) is 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
The canonical SMILES for 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is CC(CO)NC(=O)CC1CC=CCC(Cc2ccccc2)C(=O)OCC(CC2CCCCC2)NC1=O.
What is the InChIKey of 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
The InChIKey is OKMQKRJXJHAWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-21(19-32)30-27(33)18-24-14-8-9-15-25(16-22-10-4-2-5-11-22)29(35)36-20-26(31-28(24)34)17-23-12-6-3-7-13-23/h2,4-5,8-11,21,23-26,32H,3,6-7,12-20H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 498.66 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 4091391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).