(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide

C28H33NO7 — CID 124891621

IUPAC(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCCOc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)cc2)c2c(O)cc(C)oc2=O)cc1OCC
InChIInChI=1S/C28H33NO7/c1-5-34-24-12-7-19(16-25(24)35-6-2)13-14-29-26(31)17-22(20-8-10-21(33-4)11-9-20)27-23(30)15-18(3)36-28(27)32/h7-12,15-16,22,30H,5-6,13-14,17H2,1-4H3,(H,29,31)/t22-/m0/s1
InChIKeyWXAKBZQHVNLFSP-QFIPXVFZSA-N
MW495.57 g/mol
LogP4.34
Rot. Bonds12

About (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide

(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 124891621) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID124891621
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCCOc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)cc2)c2c(O)cc(C)oc2=O)cc1OCC
InChIInChI=1S/C28H33NO7/c1-5-34-24-12-7-19(16-25(24)35-6-2)13-14-29-26(31)17-22(20-8-10-21(33-4)11-9-20)27-23(30)15-18(3)36-28(27)32/h7-12,15-16,22,30H,5-6,13-14,17H2,1-4H3,(H,29,31)/t22-/m0/s1
InChIKeyWXAKBZQHVNLFSP-QFIPXVFZSA-N
XLogP4.34
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896597
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891299
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124891638
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
(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-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 91973446
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 26120273
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9372222
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
(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-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122412

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide (CID 124891621) is (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide is CCOc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)cc2)c2c(O)cc(C)oc2=O)cc1OCC.
What is the InChIKey of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is WXAKBZQHVNLFSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33NO7/c1-5-34-24-12-7-19(16-25(24)35-6-2)13-14-29-26(31)17-22(20-8-10-21(33-4)11-9-20)27-23(30)15-18(3)36-28(27)32/h7-12,15-16,22,30H,5-6,13-14,17H2,1-4H3,(H,29,31)/t22-/m0/s1.
What are the key properties of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 495.57 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 124891621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).