4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid

C27H31N3O4 — CID 146303165

IUPAC4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(c1)[C@@](C)(CC(=O)Nc1cc(C#N)ccc1CCCC(=O)O)CC2(C)C
InChIInChI=1S/C27H31N3O4/c1-26(2)16-27(3,21-13-19(25(34)29-4)10-11-20(21)26)14-23(31)30-22-12-17(15-28)8-9-18(22)6-5-7-24(32)33/h8-13H,5-7,14,16H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)/t27-/m0/s1
InChIKeyUYPNCYSMMVKPHT-MHZLTWQESA-N
MW461.56 g/mol
LogP4.29
Rot. Bonds8

About 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid (PubChem CID 146303165) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid
PubChem CID146303165
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(c1)[C@@](C)(CC(=O)Nc1cc(C#N)ccc1CCCC(=O)O)CC2(C)C
InChIInChI=1S/C27H31N3O4/c1-26(2)16-27(3,21-13-19(25(34)29-4)10-11-20(21)26)14-23(31)30-22-12-17(15-28)8-9-18(22)6-5-7-24(32)33/h8-13H,5-7,14,16H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)/t27-/m0/s1
InChIKeyUYPNCYSMMVKPHT-MHZLTWQESA-N
XLogP4.29
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid
CID 139426890
4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481488
4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
CID 166175801
4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate
CID 166972835
4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481507
4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 139426880
4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 121481540
5-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60941385
(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
CID 138630617
4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 146303170
4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
CID 142478989

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid (CID 146303165) is 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid is CNC(=O)c1ccc2c(c1)[C@@](C)(CC(=O)Nc1cc(C#N)ccc1CCCC(=O)O)CC2(C)C.
What is the InChIKey of 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is UYPNCYSMMVKPHT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N3O4/c1-26(2)16-27(3,21-13-19(25(34)29-4)10-11-20(21)26)14-23(31)30-22-12-17(15-28)8-9-18(22)6-5-7-24(32)33/h8-13H,5-7,14,16H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)/t27-/m0/s1.
What are the key properties of 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 146303165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).