N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

C29H42N2O5 — CID 6608782

IUPACN-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C1CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)CO1
InChIInChI=1S/C29H42N2O5/c32-18-17-31(21-24-13-7-4-8-14-24)27(33)20-25-15-9-1-2-10-16-28(34)36-22-26(30-29(25)35)19-23-11-5-3-6-12-23/h1,4,7-9,13-14,23,25-26,32H,2-3,5-6,10-12,15-22H2,(H,30,35)/t25-,26+/m1/s1
InChIKeyOIGMWYMZWHIDJN-FTJBHMTQSA-N
MW498.66 g/mol
LogP4.14
Rot. Bonds8

About N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 6608782) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID6608782
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC NameN-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C1CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)CO1
InChIInChI=1S/C29H42N2O5/c32-18-17-31(21-24-13-7-4-8-14-24)27(33)20-25-15-9-1-2-10-16-28(34)36-22-26(30-29(25)35)19-23-11-5-3-6-12-23/h1,4,7-9,13-14,23,25-26,32H,2-3,5-6,10-12,15-22H2,(H,30,35)/t25-,26+/m1/s1
InChIKeyOIGMWYMZWHIDJN-FTJBHMTQSA-N
XLogP4.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 3316974
N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6607983
N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 5081476
N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609377
N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609381
N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 4581274
N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609386
N-benzyl-2-[(8R)-7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl]-N-(2-hydroxyethyl)acetamide
CID 6609485
N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide
CID 3591249
N-benzyl-2-(7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-8-yl)-N-(2-hydroxyethyl)acetamide
CID 5141852
N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609382
N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 3690775

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (CID 6608782) is N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is O=C1CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)CO1.
What is the InChIKey of N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is OIGMWYMZWHIDJN-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H42N2O5/c32-18-17-31(21-24-13-7-4-8-14-24)27(33)20-25-15-9-1-2-10-16-28(34)36-22-26(30-29(25)35)19-23-11-5-3-6-12-23/h1,4,7-9,13-14,23,25-26,32H,2-3,5-6,10-12,15-22H2,(H,30,35)/t25-,26+/m1/s1.
What are the key properties of N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 498.66 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 6608782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).