[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride

C23H30Cl2N4O6S — CID 67102771

IUPAC[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESCC[C@@H]1C[C@]1(NC(=O)C1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CN1)C(=O)NS(=O)(=O)C1CC1.Cl
InChIInChI=1S/C23H29ClN4O6S.ClH/c1-2-14-9-23(14,21(30)27-35(32,33)16-6-7-16)26-20(29)19-8-15(10-25-19)34-22(31)28-11-13-4-3-5-18(24)17(13)12-28;/h3-5,14-16,19,25H,2,6-12H2,1H3,(H,26,29)(H,27,30);1H/t14-,15?,19?,23-;/m1./s1
InChIKeyAOAQCBHCVXQRLV-BLAUVJKOSA-N
MW561.49 g/mol
LogP1.84
Rot. Bonds7

About [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride

[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride (PubChem CID 67102771) has the molecular formula C23H30Cl2N4O6S and a molecular weight of 561.49 g/mol. Its IUPAC name is [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
PubChem CID67102771
Molecular FormulaC23H30Cl2N4O6S
Molecular Weight561.49 g/mol
Exact Mass560.13
IUPAC Name[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESCC[C@@H]1C[C@]1(NC(=O)C1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CN1)C(=O)NS(=O)(=O)C1CC1.Cl
InChIInChI=1S/C23H29ClN4O6S.ClH/c1-2-14-9-23(14,21(30)27-35(32,33)16-6-7-16)26-20(29)19-8-15(10-25-19)34-22(31)28-11-13-4-3-5-18(24)17(13)12-28;/h3-5,14-16,19,25H,2,6-12H2,1H3,(H,26,29)(H,27,30);1H/t14-,15?,19?,23-;/m1./s1
InChIKeyAOAQCBHCVXQRLV-BLAUVJKOSA-N
XLogP1.84
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86636566
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 70281364
[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(4-phenoxyanilino)butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25133665
4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid
CID 143977691
[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25132649
[(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25130938
[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86631791
(2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride
CID 159057967
(2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;4-chloro-2,3-dihydro-1H-isoindole;[(3R,5S)-5-[[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-methylpyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid;methane;[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 160935360
[5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59319378
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoro-3-isocyanoanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59319317
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate
CID 91017591

Frequently Asked Questions

What is the IUPAC name of [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The IUPAC name of [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride (CID 67102771) is [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride.
What is the SMILES notation for [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The canonical SMILES for [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride is CC[C@@H]1C[C@]1(NC(=O)C1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CN1)C(=O)NS(=O)(=O)C1CC1.Cl.
What is the InChIKey of [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The InChIKey is AOAQCBHCVXQRLV-BLAUVJKOSA-N. The full InChI is InChI=1S/C23H29ClN4O6S.ClH/c1-2-14-9-23(14,21(30)27-35(32,33)16-6-7-16)26-20(29)19-8-15(10-25-19)34-22(31)28-11-13-4-3-5-18(24)17(13)12-28;/h3-5,14-16,19,25H,2,6-12H2,1H3,(H,26,29)(H,27,30);1H/t14-,15?,19?,23-;/m1./s1.
What are the key properties of [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride has a molecular weight of 561.49 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 67102771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).