2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid

C20H20BrN3O4 — CID 175373879

IUPAC2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1nc2c(C(=O)O)cc(Br)cc2[nH]1
InChIInChI=1S/C20H20BrN3O4/c1-20(2,3)28-19(27)24(11-12-7-5-4-6-8-12)18-22-15-10-13(21)9-14(17(25)26)16(15)23-18/h4-10H,11H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyOJCDHGBNRZARSU-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.97
Rot. Bonds4

About 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid

2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid (PubChem CID 175373879) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid
PubChem CID175373879
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1nc2c(C(=O)O)cc(Br)cc2[nH]1
InChIInChI=1S/C20H20BrN3O4/c1-20(2,3)28-19(27)24(11-12-7-5-4-6-8-12)18-22-15-10-13(21)9-14(17(25)26)16(15)23-18/h4-10H,11H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyOJCDHGBNRZARSU-UHFFFAOYSA-N
XLogP4.97
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 11153992
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 114263397
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate
CID 102100683
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
CID 89294160
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid (CID 175373879) is 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid is CC(C)(C)OC(=O)N(Cc1ccccc1)c1nc2c(C(=O)O)cc(Br)cc2[nH]1.
What is the InChIKey of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is OJCDHGBNRZARSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-20(2,3)28-19(27)24(11-12-7-5-4-6-8-12)18-22-15-10-13(21)9-14(17(25)26)16(15)23-18/h4-10H,11H2,1-3H3,(H,22,23)(H,25,26).
What are the key properties of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid?
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 446.30 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 175373879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).