(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide

C27H31NO10 — CID 124890926

IUPAC(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC
InChIInChI=1S/C27H31NO10/c1-14-8-18(29)24(27(31)38-14)17(15-9-19(32-2)25(36-6)20(10-15)33-3)13-23(30)28-16-11-21(34-4)26(37-7)22(12-16)35-5/h8-12,17,29H,13H2,1-7H3,(H,28,30)/t17-/m0/s1
InChIKeyBPLYWJQLJBSZTK-KRWDZBQOSA-N
MW529.54 g/mol
LogP3.87
Rot. Bonds11

About (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide

(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 124890926) has the molecular formula C27H31NO10 and a molecular weight of 529.54 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
PubChem CID124890926
Molecular FormulaC27H31NO10
Molecular Weight529.54 g/mol
Exact Mass529.19
IUPAC Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC
InChIInChI=1S/C27H31NO10/c1-14-8-18(29)24(27(31)38-14)17(15-9-19(32-2)25(36-6)20(10-15)33-3)13-23(30)28-16-11-21(34-4)26(37-7)22(12-16)35-5/h8-12,17,29H,13H2,1-7H3,(H,28,30)/t17-/m0/s1
InChIKeyBPLYWJQLJBSZTK-KRWDZBQOSA-N
XLogP3.87
TPSA134.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 91973470
N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 91973446
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973487
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973448
(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
(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
(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-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122564
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide (CID 124890926) is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is BPLYWJQLJBSZTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31NO10/c1-14-8-18(29)24(27(31)38-14)17(15-9-19(32-2)25(36-6)20(10-15)33-3)13-23(30)28-16-11-21(34-4)26(37-7)22(12-16)35-5/h8-12,17,29H,13H2,1-7H3,(H,28,30)/t17-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide?
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 529.54 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 124890926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).