(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

C26H26N4O6 — CID 125429653

IUPAC(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
SMILESCOc1cc([C@H](CC(=O)N[C@H](c2ccccc2)c2ncn(C)n2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C26H26N4O6/c1-15-11-20(32)24(34)25(36-15)18(17-9-10-19(31)21(12-17)35-3)13-22(33)28-23(16-7-5-4-6-8-16)26-27-14-30(2)29-26/h4-12,14,18,23,31,34H,13H2,1-3H3,(H,28,33)/t18-,23+/m0/s1
InChIKeyIHPVLQIXBPDQOF-FDDCHVKYSA-N
MW490.52 g/mol
LogP2.92
Rot. Bonds8

About (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

(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 (PubChem CID 125429653) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125429653
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name(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
SMILESCOc1cc([C@H](CC(=O)N[C@H](c2ccccc2)c2ncn(C)n2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C26H26N4O6/c1-15-11-20(32)24(34)25(36-15)18(17-9-10-19(31)21(12-17)35-3)13-22(33)28-23(16-7-5-4-6-8-16)26-27-14-30(2)29-26/h4-12,14,18,23,31,34H,13H2,1-3H3,(H,28,33)/t18-,23+/m0/s1
InChIKeyIHPVLQIXBPDQOF-FDDCHVKYSA-N
XLogP2.92
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(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
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
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
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
CID 162852796
(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-(2-sulfamoylethyl)propanamide
CID 125429041
(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125428341
(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
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
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 125430262

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H](CC(=O)N[C@H](c2ccccc2)c2ncn(C)n2)c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of (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?
The InChIKey is IHPVLQIXBPDQOF-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-15-11-20(32)24(34)25(36-15)18(17-9-10-19(31)21(12-17)35-3)13-22(33)28-23(16-7-5-4-6-8-16)26-27-14-30(2)29-26/h4-12,14,18,23,31,34H,13H2,1-3H3,(H,28,33)/t18-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.52 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125429653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).