(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

C24H23N3O6 — CID 125428341

IUPAC(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C24H23N3O6/c1-13-9-19(29)23(31)24(33-13)15(14-7-8-18(28)20(10-14)32-2)11-22(30)25-12-21-26-16-5-3-4-6-17(16)27-21/h3-10,15,28,31H,11-12H2,1-2H3,(H,25,30)(H,26,27)/t15-/m1/s1
InChIKeyHADNCIPHOUFKQL-OAHLLOKOSA-N
MW449.46 g/mol
LogP3.08
Rot. Bonds7

About (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (PubChem CID 125428341) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

Molecular Properties

Compound Name(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
PubChem CID125428341
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C24H23N3O6/c1-13-9-19(29)23(31)24(33-13)15(14-7-8-18(28)20(10-14)32-2)11-22(30)25-12-21-26-16-5-3-4-6-17(16)27-21/h3-10,15,28,31H,11-12H2,1-2H3,(H,25,30)(H,26,27)/t15-/m1/s1
InChIKeyHADNCIPHOUFKQL-OAHLLOKOSA-N
XLogP3.08
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125427993
(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125429322
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 125428648
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
CID 125430446
(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
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
CID 125429041
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
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
3-hydroxy-2-[(1S)-1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99991795
(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
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide
CID 125430613

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The IUPAC name of (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (CID 125428341) is (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.
What is the SMILES notation for (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The canonical SMILES for (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is COc1cc([C@@H](CC(=O)NCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The InChIKey is HADNCIPHOUFKQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-13-9-19(29)23(31)24(33-13)15(14-7-8-18(28)20(10-14)32-2)11-22(30)25-12-21-26-16-5-3-4-6-17(16)27-21/h3-10,15,28,31H,11-12H2,1-2H3,(H,25,30)(H,26,27)/t15-/m1/s1.
What are the key properties of (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide has a molecular weight of 449.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is sourced from PubChem (CID 125428341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).