2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid

C28H34N2O6S — CID 172739232

IUPAC2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid
SMILESCN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(=O)O)c2C(C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O6S/c1-27(2,3)24-21(25(31)32)14-11-15-23(24)37(34,35)30-18-19(16-22(30)20-12-9-8-10-13-20)17-29(7)26(33)36-28(4,5)6/h8-16,18H,17H2,1-7H3,(H,31,32)
InChIKeyIWDBVGHPUKGTME-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.75
Rot. Bonds6

About 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid

2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid (PubChem CID 172739232) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid
PubChem CID172739232
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC Name2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid
SMILESCN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(=O)O)c2C(C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O6S/c1-27(2,3)24-21(25(31)32)14-11-15-23(24)37(34,35)30-18-19(16-22(30)20-12-9-8-10-13-20)17-29(7)26(33)36-28(4,5)6/h8-16,18H,17H2,1-7H3,(H,31,32)
InChIKeyIWDBVGHPUKGTME-UHFFFAOYSA-N
XLogP5.75
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556569
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 166463381
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924786
tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
CID 166463326
tert-butyl N-[[1-[3-(ethoxymethyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556597
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 175421699
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 171614487
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid (CID 172739232) is 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid is CN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(=O)O)c2C(C)(C)C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid?
The InChIKey is IWDBVGHPUKGTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-27(2,3)24-21(25(31)32)14-11-15-23(24)37(34,35)30-18-19(16-22(30)20-12-9-8-10-13-20)17-29(7)26(33)36-28(4,5)6/h8-16,18H,17H2,1-7H3,(H,31,32).
What are the key properties of 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid?
2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid has a molecular weight of 526.66 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 172739232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).