4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide

C20H26N2O4 — CID 166211455

IUPAC4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)N[C@@H](CO)Cc2ccc(O)cc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H26N2O4/c1-4-5-17-18(13(3)24)12(2)21-19(17)20(26)22-15(11-23)10-14-6-8-16(25)9-7-14/h6-9,15,21,23,25H,4-5,10-11H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyTUPPLFYNDKSFDE-OAHLLOKOSA-N
MW358.44 g/mol
LogP2.52
Rot. Bonds8

About 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide (PubChem CID 166211455) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
PubChem CID166211455
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)N[C@@H](CO)Cc2ccc(O)cc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H26N2O4/c1-4-5-17-18(13(3)24)12(2)21-19(17)20(26)22-15(11-23)10-14-6-8-16(25)9-7-14/h6-9,15,21,23,25H,4-5,10-11H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyTUPPLFYNDKSFDE-OAHLLOKOSA-N
XLogP2.52
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217
4-acetyl-5-methyl-N-[2-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 120829396
4-acetyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120946611
6-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid
CID 119220023
2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136993
N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3,4,5-trimethoxybenzamide
CID 13286134
4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 56823337
4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 55822054
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
CID 119232908
3-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-5-methylbenzamide
CID 104852694
4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide
CID 122147380
5-fluoro-N-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-2-methylbenzamide
CID 129358679

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide (CID 166211455) is 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide is CCCc1c(C(=O)N[C@@H](CO)Cc2ccc(O)cc2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide?
The InChIKey is TUPPLFYNDKSFDE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-5-17-18(13(3)24)12(2)21-19(17)20(26)22-15(11-23)10-14-6-8-16(25)9-7-14/h6-9,15,21,23,25H,4-5,10-11H2,1-3H3,(H,22,26)/t15-/m1/s1.
What are the key properties of 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 166211455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).