(3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide

C23H44N2O5 — CID 69481883

IUPAC(3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
SMILESCCCCCCNC(=O)C1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H44N2O5/c1-5-6-7-12-15-24-23(29)22-21(28)20(27)19(17(4)30-22)25-18(26)14-11-9-8-10-13-16(2)3/h16-17,19-22,27-28H,5-15H2,1-4H3,(H,24,29)(H,25,26)/t17-,19?,20+,21-,22?/m0/s1
InChIKeyNBPSBVJRWAPCPV-PVQPSQJQSA-N
MW428.61 g/mol
LogP2.67
Rot. Bonds14

About (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide

(3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide (PubChem CID 69481883) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide.

Molecular Properties

Compound Name(3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
PubChem CID69481883
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Name(3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
SMILESCCCCCCNC(=O)C1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H44N2O5/c1-5-6-7-12-15-24-23(29)22-21(28)20(27)19(17(4)30-22)25-18(26)14-11-9-8-10-13-16(2)3/h16-17,19-22,27-28H,5-15H2,1-4H3,(H,24,29)(H,25,26)/t17-,19?,20+,21-,22?/m0/s1
InChIKeyNBPSBVJRWAPCPV-PVQPSQJQSA-N
XLogP2.67
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-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 (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
The IUPAC name of (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide (CID 69481883) is (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide.
What is the SMILES notation for (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
The canonical SMILES for (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide is CCCCCCNC(=O)C1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
The InChIKey is NBPSBVJRWAPCPV-PVQPSQJQSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-5-6-7-12-15-24-23(29)22-21(28)20(27)19(17(4)30-22)25-18(26)14-11-9-8-10-13-16(2)3/h16-17,19-22,27-28H,5-15H2,1-4H3,(H,24,29)(H,25,26)/t17-,19?,20+,21-,22?/m0/s1.
What are the key properties of (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
(3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide has a molecular weight of 428.61 g/mol, XLogP of 2.67, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide is sourced from PubChem (CID 69481883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).