(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

C25H25N3O6 — CID 125427993

IUPAC(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C25H25N3O6/c1-14-11-20(30)24(32)25(34-14)16(15-7-8-19(29)21(12-15)33-2)13-23(31)26-10-9-22-27-17-5-3-4-6-18(17)28-22/h3-8,11-12,16,29,32H,9-10,13H2,1-2H3,(H,26,31)(H,27,28)/t16-/m0/s1
InChIKeyQWVFENSNGZDVKV-INIZCTEOSA-N
MW463.49 g/mol
LogP3.13
Rot. Bonds8

About (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (PubChem CID 125427993) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
PubChem CID125427993
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C25H25N3O6/c1-14-11-20(30)24(32)25(34-14)16(15-7-8-19(29)21(12-15)33-2)13-23(31)26-10-9-22-27-17-5-3-4-6-18(17)28-22/h3-8,11-12,16,29,32H,9-10,13H2,1-2H3,(H,26,31)(H,27,28)/t16-/m0/s1
InChIKeyQWVFENSNGZDVKV-INIZCTEOSA-N
XLogP3.13
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125428341
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
CID 125430446
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 127253255
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
CID 125429041
(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-(pyridin-2-ylmethyl)propanamide
CID 125429006
(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
(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
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The IUPAC name of (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) is (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.
What is the SMILES notation for (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The canonical SMILES for (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is COc1cc([C@H](CC(=O)NCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The InChIKey is QWVFENSNGZDVKV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-14-11-20(30)24(32)25(34-14)16(15-7-8-19(29)21(12-15)33-2)13-23(31)26-10-9-22-27-17-5-3-4-6-18(17)28-22/h3-8,11-12,16,29,32H,9-10,13H2,1-2H3,(H,26,31)(H,27,28)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide has a molecular weight of 463.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is sourced from PubChem (CID 125427993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).