(2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide

C26H47N3O4 — CID 156858199

IUPAC(2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide
SMILESCCCCCCCC1CC/C=C\CC(C(=O)NC)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C26H47N3O4/c1-5-6-7-8-10-13-20-14-11-9-12-15-21(24(31)27-4)17-22(18-30)28-26(33)23(16-19(2)3)29-25(20)32/h9,12,19-23,30H,5-8,10-11,13-18H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/b12-9-/t20?,21?,22-,23-/m0/s1
InChIKeyYPIBPPKZNJCBRW-GAWDWYBWSA-N
MW465.68 g/mol
LogP3.46
Rot. Bonds10

About (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide

(2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide (PubChem CID 156858199) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide.

Molecular Properties

Compound Name(2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide
PubChem CID156858199
Molecular FormulaC26H47N3O4
Molecular Weight465.68 g/mol
Exact Mass465.36
IUPAC Name(2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide
SMILESCCCCCCCC1CC/C=C\CC(C(=O)NC)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C26H47N3O4/c1-5-6-7-8-10-13-20-14-11-9-12-15-21(24(31)27-4)17-22(18-30)28-26(33)23(16-19(2)3)29-25(20)32/h9,12,19-23,30H,5-8,10-11,13-18H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/b12-9-/t20?,21?,22-,23-/m0/s1
InChIKeyYPIBPPKZNJCBRW-GAWDWYBWSA-N
XLogP3.46
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide?
The IUPAC name of (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide (CID 156858199) is (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide.
What is the SMILES notation for (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide?
The canonical SMILES for (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide is CCCCCCCC1CC/C=C\CC(C(=O)NC)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide?
The InChIKey is YPIBPPKZNJCBRW-GAWDWYBWSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-5-6-7-8-10-13-20-14-11-9-12-15-21(24(31)27-4)17-22(18-30)28-26(33)23(16-19(2)3)29-25(20)32/h9,12,19-23,30H,5-8,10-11,13-18H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/b12-9-/t20?,21?,22-,23-/m0/s1.
What are the key properties of (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide?
(2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide has a molecular weight of 465.68 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9Z)-13-heptyl-5-(hydroxymethyl)-N-methyl-2-(2-methylpropyl)-3,14-dioxo-1,4-diazacyclotetradec-9-ene-7-carboxamide is sourced from PubChem (CID 156858199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).