2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid

C26H38N2O5 — CID 73352548

IUPAC2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)n1C
InChIInChI=1S/C26H38N2O5/c1-8-26(9-2,21-13-11-19(28(21)7)24(32)27-15-23(30)31)18-10-12-20(17(3)14-18)33-16-22(29)25(4,5)6/h10-14,22,29H,8-9,15-16H2,1-7H3,(H,27,32)(H,30,31)
InChIKeyGTIOZGGNIXMQJG-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.04
Rot. Bonds10

About 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid

2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid (PubChem CID 73352548) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
PubChem CID73352548
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)n1C
InChIInChI=1S/C26H38N2O5/c1-8-26(9-2,21-13-11-19(28(21)7)24(32)27-15-23(30)31)18-10-12-20(17(3)14-18)33-16-22(29)25(4,5)6/h10-14,22,29H,8-9,15-16H2,1-7H3,(H,27,32)(H,30,31)
InChIKeyGTIOZGGNIXMQJG-UHFFFAOYSA-N
XLogP4.04
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid (CID 73352548) is 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)n1C.
What is the InChIKey of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid?
The InChIKey is GTIOZGGNIXMQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-8-26(9-2,21-13-11-19(28(21)7)24(32)27-15-23(30)31)18-10-12-20(17(3)14-18)33-16-22(29)25(4,5)6/h10-14,22,29H,8-9,15-16H2,1-7H3,(H,27,32)(H,30,31).
What are the key properties of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid?
2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 73352548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).