N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide

C28H32N2O8 — CID 125428522

IUPACN-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C28H32N2O8/c1-15(2)27(33)30-18-9-7-17(8-10-18)29-23(32)14-20(24-21(31)13-16(3)38-28(24)34)19-11-12-22(35-4)26(37-6)25(19)36-5/h7-13,15,20,31H,14H2,1-6H3,(H,29,32)(H,30,33)/t20-/m1/s1
InChIKeyOATJEHNUFQUSBV-HXUWFJFHSA-N
MW524.57 g/mol
LogP4.43
Rot. Bonds10

About N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide

N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide (PubChem CID 125428522) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
PubChem CID125428522
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC NameN-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C28H32N2O8/c1-15(2)27(33)30-18-9-7-17(8-10-18)29-23(32)14-20(24-21(31)13-16(3)38-28(24)34)19-11-12-22(35-4)26(37-6)25(19)36-5/h7-13,15,20,31H,14H2,1-6H3,(H,29,32)(H,30,33)/t20-/m1/s1
InChIKeyOATJEHNUFQUSBV-HXUWFJFHSA-N
XLogP4.43
TPSA136.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973448
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122564
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123337
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122125
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123924
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122412
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122527
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 124891209

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide (CID 125428522) is N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide is COc1ccc([C@@H](CC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC.
What is the InChIKey of N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is OATJEHNUFQUSBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-15(2)27(33)30-18-9-7-17(8-10-18)29-23(32)14-20(24-21(31)13-16(3)38-28(24)34)19-11-12-22(35-4)26(37-6)25(19)36-5/h7-13,15,20,31H,14H2,1-6H3,(H,29,32)(H,30,33)/t20-/m1/s1.
What are the key properties of N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 524.57 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 125428522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).