2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide

C22H28N2O7 — CID 162852796

IUPAC2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CC(c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O)C(N)=O
InChIInChI=1S/C22H28N2O7/c1-5-11(2)19(22(23)29)24-18(27)10-14(13-6-7-15(25)17(9-13)30-4)21-20(28)16(26)8-12(3)31-21/h6-9,11,14,19,25,28H,5,10H2,1-4H3,(H2,23,29)(H,24,27)
InChIKeyXDAHCMQFGLPHPM-UHFFFAOYSA-N
MW432.47 g/mol
LogP1.91
Rot. Bonds9

About 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide

2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide (PubChem CID 162852796) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
PubChem CID162852796
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CC(c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O)C(N)=O
InChIInChI=1S/C22H28N2O7/c1-5-11(2)19(22(23)29)24-18(27)10-14(13-6-7-15(25)17(9-13)30-4)21-20(28)16(26)8-12(3)31-21/h6-9,11,14,19,25,28H,5,10H2,1-4H3,(H2,23,29)(H,24,27)
InChIKeyXDAHCMQFGLPHPM-UHFFFAOYSA-N
XLogP1.91
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
CID 125429041
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
CID 91637251
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-(1-methyl-1,2,4-triazol-3-yl)-phenylmethyl]propanamide
CID 125429653
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
CID 125430446
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate
CID 125429010
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide
CID 127253936
(3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125429300
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide
CID 125428816
methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71827391

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide?
The IUPAC name of 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide (CID 162852796) is 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide?
The canonical SMILES for 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)CC(c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O)C(N)=O.
What is the InChIKey of 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide?
The InChIKey is XDAHCMQFGLPHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-5-11(2)19(22(23)29)24-18(27)10-14(13-6-7-15(25)17(9-13)30-4)21-20(28)16(26)8-12(3)31-21/h6-9,11,14,19,25,28H,5,10H2,1-4H3,(H2,23,29)(H,24,27).
What are the key properties of 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide?
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide has a molecular weight of 432.47 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 162852796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).