2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C31H46N2O6 — CID 6605400

IUPAC2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CC2CCCCC2)NC1=O)NCCOCCO
InChIInChI=1S/C31H46N2O6/c34-17-19-38-18-16-32-29(35)22-26-14-8-3-9-15-27(20-24-10-4-1-5-11-24)31(37)39-23-28(33-30(26)36)21-25-12-6-2-7-13-25/h1,3-5,8,10-11,25-28,34H,2,6-7,9,12-23H2,(H,32,35)(H,33,36)/t26-,27-,28+/m1/s1
InChIKeyADXAVPJCPVUDHP-FCEKVYKBSA-N
MW542.72 g/mol
LogP3.72
Rot. Bonds11

About 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 6605400) has the molecular formula C31H46N2O6 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID6605400
Molecular FormulaC31H46N2O6
Molecular Weight542.72 g/mol
Exact Mass542.34
IUPAC Name2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CC2CCCCC2)NC1=O)NCCOCCO
InChIInChI=1S/C31H46N2O6/c34-17-19-38-18-16-32-29(35)22-26-14-8-3-9-15-27(20-24-10-4-1-5-11-24)31(37)39-23-28(33-30(26)36)21-25-12-6-2-7-13-25/h1,3-5,8,10-11,25-28,34H,2,6-7,9,12-23H2,(H,32,35)(H,33,36)/t26-,27-,28+/m1/s1
InChIKeyADXAVPJCPVUDHP-FCEKVYKBSA-N
XLogP3.72
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 6605400) is 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CC2CCCCC2)NC1=O)NCCOCCO.
What is the InChIKey of 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is ADXAVPJCPVUDHP-FCEKVYKBSA-N. The full InChI is InChI=1S/C31H46N2O6/c34-17-19-38-18-16-32-29(35)22-26-14-8-3-9-15-27(20-24-10-4-1-5-11-24)31(37)39-23-28(33-30(26)36)21-25-12-6-2-7-13-25/h1,3-5,8,10-11,25-28,34H,2,6-7,9,12-23H2,(H,32,35)(H,33,36)/t26-,27-,28+/m1/s1.
What are the key properties of 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 542.72 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 6605400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).