(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide

C21H24N2O7 — CID 135639975

IUPAC(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C(N)=O)c3ccc(O)cc3)CCOCC2)o1
InChIInChI=1S/C21H24N2O7/c1-12-10-15(25)18(27)19(30-12)21(6-8-29-9-7-21)11-16(26)23-17(20(22)28)13-2-4-14(24)5-3-13/h2-5,10,17,24,27H,6-9,11H2,1H3,(H2,22,28)(H,23,26)/t17-/m1/s1
InChIKeyDAMWDCGEMLRQFO-QGZVFWFLSA-N
MW416.43 g/mol
LogP1.14
Rot. Bonds6

About (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide

(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide (PubChem CID 135639975) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
PubChem CID135639975
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C(N)=O)c3ccc(O)cc3)CCOCC2)o1
InChIInChI=1S/C21H24N2O7/c1-12-10-15(25)18(27)19(30-12)21(6-8-29-9-7-21)11-16(26)23-17(20(22)28)13-2-4-14(24)5-3-13/h2-5,10,17,24,27H,6-9,11H2,1H3,(H2,22,28)(H,23,26)/t17-/m1/s1
InChIKeyDAMWDCGEMLRQFO-QGZVFWFLSA-N
XLogP1.14
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
CID 135638732
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
CID 135640630
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-(2-naphthalen-2-ylethyl)acetamide
CID 135638858
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 139029932
2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 146048978
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029799
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 139029805
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 139029860
N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029803
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 139029775
tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate
CID 171038347
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide (CID 135639975) is (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C(N)=O)c3ccc(O)cc3)CCOCC2)o1.
What is the InChIKey of (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is DAMWDCGEMLRQFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12-10-15(25)18(27)19(30-12)21(6-8-29-9-7-21)11-16(26)23-17(20(22)28)13-2-4-14(24)5-3-13/h2-5,10,17,24,27H,6-9,11H2,1H3,(H2,22,28)(H,23,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?
(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 416.43 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 135639975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).