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

C24H30Cl2N4O6S — CID 86636566

IUPAC[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESCl.O=C(N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1
InChIInChI=1S/C24H29ClN4O6S.ClH/c25-19-3-1-2-14-11-29(12-17(14)19)23(32)35-15-8-20(26-10-15)21(30)27-24(9-18(24)13-4-5-13)22(31)28-36(33,34)16-6-7-16;/h1-3,13,15-16,18,20,26H,4-12H2,(H,27,30)(H,28,31);1H/t15-,18+,20+,24-;/m1./s1
InChIKeyXYVZSUBJUFFFMV-GVVMFXIOSA-N
MW573.50 g/mol
LogP1.84
Rot. Bonds7

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

[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride (PubChem CID 86636566) has the molecular formula C24H30Cl2N4O6S and a molecular weight of 573.50 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
PubChem CID86636566
Molecular FormulaC24H30Cl2N4O6S
Molecular Weight573.50 g/mol
Exact Mass572.13
IUPAC Name[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESCl.O=C(N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1
InChIInChI=1S/C24H29ClN4O6S.ClH/c25-19-3-1-2-14-11-29(12-17(14)19)23(32)35-15-8-20(26-10-15)21(30)27-24(9-18(24)13-4-5-13)22(31)28-36(33,34)16-6-7-16;/h1-3,13,15-16,18,20,26H,4-12H2,(H,27,30)(H,28,31);1H/t15-,18+,20+,24-;/m1./s1
InChIKeyXYVZSUBJUFFFMV-GVVMFXIOSA-N
XLogP1.84
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.50
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride with MolForge

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Related Compounds

[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 67102771
[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,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane
CID 158138576
[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86631791
[(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
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89006266
[(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
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 68655609
[(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
4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid
CID 143977691
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 68655610

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride (CID 86636566) is [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride.
What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride is Cl.O=C(N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1.
What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The InChIKey is XYVZSUBJUFFFMV-GVVMFXIOSA-N. The full InChI is InChI=1S/C24H29ClN4O6S.ClH/c25-19-3-1-2-14-11-29(12-17(14)19)23(32)35-15-8-20(26-10-15)21(30)27-24(9-18(24)13-4-5-13)22(31)28-36(33,34)16-6-7-16;/h1-3,13,15-16,18,20,26H,4-12H2,(H,27,30)(H,28,31);1H/t15-,18+,20+,24-;/m1./s1.
What are the key properties of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride has a molecular weight of 573.50 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 [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 86636566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).