(E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide

C21H37NO6 — CID 44563933

IUPAC(E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide
SMILESCCCCNC(=O)/C=C(\C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H37NO6/c1-5-6-10-22-17(24)11-14(3)18(25)21-20(27)19(26)16(12-28-21)9-7-8-13(2)15(4)23/h7-8,11,13,15-16,18-21,23,25-27H,5-6,9-10,12H2,1-4H3,(H,22,24)/b8-7+,14-11+/t13-,15+,16+,18-,19-,20-,21+/m1/s1
InChIKeyAJYSKCVETJNECU-AWSIJGSSSA-N
MW399.53 g/mol
LogP0.91
Rot. Bonds10

About (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide

(E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide (PubChem CID 44563933) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide
PubChem CID44563933
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name(E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide
SMILESCCCCNC(=O)/C=C(\C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H37NO6/c1-5-6-10-22-17(24)11-14(3)18(25)21-20(27)19(26)16(12-28-21)9-7-8-13(2)15(4)23/h7-8,11,13,15-16,18-21,23,25-27H,5-6,9-10,12H2,1-4H3,(H,22,24)/b8-7+,14-11+/t13-,15+,16+,18-,19-,20-,21+/m1/s1
InChIKeyAJYSKCVETJNECU-AWSIJGSSSA-N
XLogP0.91
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide 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 (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide?
The IUPAC name of (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide (CID 44563933) is (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide.
What is the SMILES notation for (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide?
The canonical SMILES for (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide is CCCCNC(=O)/C=C(\C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide?
The InChIKey is AJYSKCVETJNECU-AWSIJGSSSA-N. The full InChI is InChI=1S/C21H37NO6/c1-5-6-10-22-17(24)11-14(3)18(25)21-20(27)19(26)16(12-28-21)9-7-8-13(2)15(4)23/h7-8,11,13,15-16,18-21,23,25-27H,5-6,9-10,12H2,1-4H3,(H,22,24)/b8-7+,14-11+/t13-,15+,16+,18-,19-,20-,21+/m1/s1.
What are the key properties of (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide?
(E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide has a molecular weight of 399.53 g/mol, XLogP of 0.91, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-N-butyl-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enamide is sourced from PubChem (CID 44563933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).