(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine

C31H53ClN2O4 — CID 145224378

IUPAC(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine
SMILESCC.CCC(C)C/C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)C2(C)OC2C)c1.CCNC
InChIInChI=1S/C26H38ClNO4.C3H9N.C2H6/c1-8-17(2)11-9-10-12-18(3)13-20-14-21(25(27)22(15-20)31-7)28(6)24(30)16-23(29)26(5)19(4)32-26;1-3-4-2;1-2/h9-10,12,14-15,17,19,23,29H,8,11,13,16H2,1-7H3;4H,3H2,1-2H3;1-2H3/b10-9+,18-12+;;/t17?,19?,23-,26?;;/m0../s1
InChIKeyVZWSGKLVDDKSDR-FMFOJNHRSA-N
MW553.23 g/mol
LogP6.97
Rot. Bonds12

About (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine

(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine (PubChem CID 145224378) has the molecular formula C31H53ClN2O4 and a molecular weight of 553.23 g/mol. Its IUPAC name is (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine.

Molecular Properties

Compound Name(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine
PubChem CID145224378
Molecular FormulaC31H53ClN2O4
Molecular Weight553.23 g/mol
Exact Mass552.37
IUPAC Name(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine
SMILESCC.CCC(C)C/C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)C2(C)OC2C)c1.CCNC
InChIInChI=1S/C26H38ClNO4.C3H9N.C2H6/c1-8-17(2)11-9-10-12-18(3)13-20-14-21(25(27)22(15-20)31-7)28(6)24(30)16-23(29)26(5)19(4)32-26;1-3-4-2;1-2/h9-10,12,14-15,17,19,23,29H,8,11,13,16H2,1-7H3;4H,3H2,1-2H3;1-2H3/b10-9+,18-12+;;/t17?,19?,23-,26?;;/m0../s1
InChIKeyVZWSGKLVDDKSDR-FMFOJNHRSA-N
XLogP6.97
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.23
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine with MolForge

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Related Compounds

2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-N-[4-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-1-en-2-yl]-3-methoxy-N-methylaniline
CID 144935208
N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
CID 155442405
(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide
CID 135303688
(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
CID 138644168
(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene
CID 144693483
(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
CID 89377052
(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol
CID 144693484
N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide
CID 123666040
[(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
CID 144648048
[(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate
CID 142388505
[(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
CID 174191704
[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol
CID 144648101

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine?
The IUPAC name of (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine (CID 145224378) is (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine.
What is the SMILES notation for (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine?
The canonical SMILES for (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine is CC.CCC(C)C/C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)C2(C)OC2C)c1.CCNC.
What is the InChIKey of (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine?
The InChIKey is VZWSGKLVDDKSDR-FMFOJNHRSA-N. The full InChI is InChI=1S/C26H38ClNO4.C3H9N.C2H6/c1-8-17(2)11-9-10-12-18(3)13-20-14-21(25(27)22(15-20)31-7)28(6)24(30)16-23(29)26(5)19(4)32-26;1-3-4-2;1-2/h9-10,12,14-15,17,19,23,29H,8,11,13,16H2,1-7H3;4H,3H2,1-2H3;1-2H3/b10-9+,18-12+;;/t17?,19?,23-,26?;;/m0../s1.
What are the key properties of (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine?
(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine has a molecular weight of 553.23 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine is sourced from PubChem (CID 145224378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).