(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide

C18H32N2O6 — CID 58765109

IUPAC(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
SMILESCCC(C)/C=C/C(O)C(O)C(O)[C@@H](OC)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H32N2O6/c1-4-11(2)8-9-13(21)14(22)15(23)16(26-3)18(25)20-12-7-5-6-10-19-17(12)24/h8-9,11-16,21-23H,4-7,10H2,1-3H3,(H,19,24)(H,20,25)/b9-8+/t11?,12-,13?,14?,15?,16+/m0/s1
InChIKeyGPVKLYONJSSZFL-GBFGMXGMSA-N
MW372.46 g/mol
LogP-0.53
Rot. Bonds9

About (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide

(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide (PubChem CID 58765109) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide.

Molecular Properties

Compound Name(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
PubChem CID58765109
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
SMILESCCC(C)/C=C/C(O)C(O)C(O)[C@@H](OC)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H32N2O6/c1-4-11(2)8-9-13(21)14(22)15(23)16(26-3)18(25)20-12-7-5-6-10-19-17(12)24/h8-9,11-16,21-23H,4-7,10H2,1-3H3,(H,19,24)(H,20,25)/b9-8+/t11?,12-,13?,14?,15?,16+/m0/s1
InChIKeyGPVKLYONJSSZFL-GBFGMXGMSA-N
XLogP-0.53
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide
CID 91328814
(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide
CID 46915539
[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate
CID 91434002
[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate
CID 5467019
[(3S,6S)-7-oxo-6-[[(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
CID 5386504
[(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
CID 162915100
[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate
CID 10628578
(2R)-2-ethyl-N-[(3S)-2-oxoazepan-3-yl]hexanamide
CID 11379810
(2R)-2-(2-ethoxyethoxy)-N-[(3R)-2-oxoazepan-3-yl]propanamide
CID 94646376
2-methoxy-N-(2-oxopiperidin-3-yl)butanamide
CID 47478755
(2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide
CID 90826890
(2S)-2-amino-N-(2-oxoazepan-3-yl)pentanamide
CID 107568483

Frequently Asked Questions

What is the IUPAC name of (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide?
The IUPAC name of (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide (CID 58765109) is (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide.
What is the SMILES notation for (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide?
The canonical SMILES for (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide is CCC(C)/C=C/C(O)C(O)C(O)[C@@H](OC)C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide?
The InChIKey is GPVKLYONJSSZFL-GBFGMXGMSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-4-11(2)8-9-13(21)14(22)15(23)16(26-3)18(25)20-12-7-5-6-10-19-17(12)24/h8-9,11-16,21-23H,4-7,10H2,1-3H3,(H,19,24)(H,20,25)/b9-8+/t11?,12-,13?,14?,15?,16+/m0/s1.
What are the key properties of (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide?
(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide has a molecular weight of 372.46 g/mol, XLogP of -0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide is sourced from PubChem (CID 58765109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).