tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate

C32H41F3N6O5 — CID 177368584

IUPACtert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)NCC(F)(F)F)C(C1CC1)C1CC1
InChIInChI=1S/C32H41F3N6O5/c1-17(2)41-23(12-13-37-41)27(42)39-25(24(18-6-7-18)19-8-9-19)28(43)38-21-10-11-22-20(14-21)15-40(30(45)46-31(3,4)5)26(22)29(44)36-16-32(33,34)35/h10-14,17-19,24-26H,6-9,15-16H2,1-5H3,(H,36,44)(H,38,43)(H,39,42)/t25-,26?/m0/s1
InChIKeyLJDIKFIKXJSTTN-PMCHYTPCSA-N
MW646.71 g/mol
LogP5.11
Rot. Bonds10

About tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177368584) has the molecular formula C32H41F3N6O5 and a molecular weight of 646.71 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID177368584
Molecular FormulaC32H41F3N6O5
Molecular Weight646.71 g/mol
Exact Mass646.31
IUPAC Nametert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)NCC(F)(F)F)C(C1CC1)C1CC1
InChIInChI=1S/C32H41F3N6O5/c1-17(2)41-23(12-13-37-41)27(42)39-25(24(18-6-7-18)19-8-9-19)28(43)38-21-10-11-22-20(14-21)15-40(30(45)46-31(3,4)5)26(22)29(44)36-16-32(33,34)35/h10-14,17-19,24-26H,6-9,15-16H2,1-5H3,(H,36,44)(H,38,43)(H,39,42)/t25-,26?/m0/s1
InChIKeyLJDIKFIKXJSTTN-PMCHYTPCSA-N
XLogP5.11
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368785
N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368727
N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368906
N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-3-fluoro-3-methylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368897
5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 177368507
N-[(2S)-1-[[(1S)-1-amino-1-methyl-2,3-dihydroinden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368745
N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368438
N-[1,1-dicyclopropyl-3-[[2-methyl-4-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368888
N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368532
N-[(2S)-1,1-dicyclopropyl-3-[[1-(6-methyl-2-oxo-1H-pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368818
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470711
N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167306063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate (CID 177368584) is tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)NCC(F)(F)F)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LJDIKFIKXJSTTN-PMCHYTPCSA-N. The full InChI is InChI=1S/C32H41F3N6O5/c1-17(2)41-23(12-13-37-41)27(42)39-25(24(18-6-7-18)19-8-9-19)28(43)38-21-10-11-22-20(14-21)15-40(30(45)46-31(3,4)5)26(22)29(44)36-16-32(33,34)35/h10-14,17-19,24-26H,6-9,15-16H2,1-5H3,(H,36,44)(H,38,43)(H,39,42)/t25-,26?/m0/s1.
What are the key properties of tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 646.71 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177368584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).