(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide

C17H26N2O3 — CID 88976145

IUPAC(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide
SMILESC#CC(=O)N[C@H](C(=O)N/C=C\C[C@@H](O)C/C=C\C)C(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-6-8-10-13(20)11-9-12-18-16(22)15(17(3,4)5)19-14(21)7-2/h2,6,8-9,12-13,15,20H,10-11H2,1,3-5H3,(H,18,22)(H,19,21)/b8-6-,12-9-/t13-,15+/m0/s1
InChIKeyHEIIVERRVQERNE-DOUQCGBCSA-N
MW306.41 g/mol
LogP1.50
Rot. Bonds7

About (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide

(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide (PubChem CID 88976145) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide
PubChem CID88976145
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide
SMILESC#CC(=O)N[C@H](C(=O)N/C=C\C[C@@H](O)C/C=C\C)C(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-6-8-10-13(20)11-9-12-18-16(22)15(17(3,4)5)19-14(21)7-2/h2,6,8-9,12-13,15,20H,10-11H2,1,3-5H3,(H,18,22)(H,19,21)/b8-6-,12-9-/t13-,15+/m0/s1
InChIKeyHEIIVERRVQERNE-DOUQCGBCSA-N
XLogP1.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide 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)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide?
The IUPAC name of (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide (CID 88976145) is (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide?
The canonical SMILES for (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide is C#CC(=O)N[C@H](C(=O)N/C=C\C[C@@H](O)C/C=C\C)C(C)(C)C.
What is the InChIKey of (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide?
The InChIKey is HEIIVERRVQERNE-DOUQCGBCSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-6-8-10-13(20)11-9-12-18-16(22)15(17(3,4)5)19-14(21)7-2/h2,6,8-9,12-13,15,20H,10-11H2,1,3-5H3,(H,18,22)(H,19,21)/b8-6-,12-9-/t13-,15+/m0/s1.
What are the key properties of (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide?
(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide has a molecular weight of 306.41 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide is sourced from PubChem (CID 88976145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).