5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide

C27H42N2O4 — CID 73352551

IUPAC5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCO)n1C
InChIInChI=1S/C27H42N2O4/c1-8-27(9-2,23-14-12-21(29(23)7)25(32)28-15-10-16-30)20-11-13-22(19(3)17-20)33-18-24(31)26(4,5)6/h11-14,17,24,30-31H,8-10,15-16,18H2,1-7H3,(H,28,32)
InChIKeyGYVQSOQPIRRLMC-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.34
Rot. Bonds11

About 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide

5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide (PubChem CID 73352551) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
PubChem CID73352551
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCO)n1C
InChIInChI=1S/C27H42N2O4/c1-8-27(9-2,23-14-12-21(29(23)7)25(32)28-15-10-16-30)20-11-13-22(19(3)17-20)33-18-24(31)26(4,5)6/h11-14,17,24,30-31H,8-10,15-16,18H2,1-7H3,(H,28,32)
InChIKeyGYVQSOQPIRRLMC-UHFFFAOYSA-N
XLogP4.34
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
CID 73352548
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 127039937
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenyl]-8-oxooctanamide
CID 157444540
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-8-oxooctanamide
CID 157095786
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162671292
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
CID 11315993
methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 10391930
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide (CID 73352551) is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCO)n1C.
What is the InChIKey of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is GYVQSOQPIRRLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-8-27(9-2,23-14-12-21(29(23)7)25(32)28-15-10-16-30)20-11-13-22(19(3)17-20)33-18-24(31)26(4,5)6/h11-14,17,24,30-31H,8-10,15-16,18H2,1-7H3,(H,28,32).
What are the key properties of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide?
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 458.64 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 73352551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).