2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide

C26H34N2O6 — CID 91024242

IUPAC2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)Nc1cc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C26H34N2O6/c1-8-15(2)23(27)26(30)28-19-12-17(9-10-20(19)31-4)11-16(3)24(29)18-13-21(32-5)25(34-7)22(14-18)33-6/h9-15,23H,8,27H2,1-7H3,(H,28,30)
InChIKeyTUISFCQMGYWJDP-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.32
Rot. Bonds11

About 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide

2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide (PubChem CID 91024242) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
PubChem CID91024242
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)Nc1cc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C26H34N2O6/c1-8-15(2)23(27)26(30)28-19-12-17(9-10-20(19)31-4)11-16(3)24(29)18-13-21(32-5)25(34-7)22(14-18)33-6/h9-15,23H,8,27H2,1-7H3,(H,28,30)
InChIKeyTUISFCQMGYWJDP-UHFFFAOYSA-N
XLogP4.32
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 86588993
(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 162312300
tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91228272
(2S)-2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-methylbutanamide
CID 68521811
(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
CID 54967599
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride
CID 174464882
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
(2S,3S)-2-amino-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-methylpentanamide
CID 61178895
2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid
CID 174464881
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide?
The IUPAC name of 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide (CID 91024242) is 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide.
What is the SMILES notation for 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide?
The canonical SMILES for 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide is CCC(C)C(N)C(=O)Nc1cc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC.
What is the InChIKey of 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide?
The InChIKey is TUISFCQMGYWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-8-15(2)23(27)26(30)28-19-12-17(9-10-20(19)31-4)11-16(3)24(29)18-13-21(32-5)25(34-7)22(14-18)33-6/h9-15,23H,8,27H2,1-7H3,(H,28,30).
What are the key properties of 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide?
2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide has a molecular weight of 470.57 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide is sourced from PubChem (CID 91024242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).