[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate

C40H53N5O9S — CID 91017591

IUPAC[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)c1cccc(NC(C(=O)N2CC(OC(=O)N3Cc4cccc(CC)c4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2CC)C(C)(C)C)c1
InChIInChI=1S/C40H53N5O9S/c1-7-24-12-10-14-26-21-44(23-31(24)26)38(50)54-29-19-32(34(46)42-40(20-27(40)8-2)37(49)43-55(51,52)30-16-17-30)45(22-29)35(47)33(39(4,5)6)41-28-15-11-13-25(18-28)36(48)53-9-3/h10-15,18,27,29-30,32-33,41H,7-9,16-17,19-23H2,1-6H3,(H,42,46)(H,43,49)
InChIKeyBPCDYDVMOBXADI-UHFFFAOYSA-N
MW779.96 g/mol
LogP4.27
Rot. Bonds13

About [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate

[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 91017591) has the molecular formula C40H53N5O9S and a molecular weight of 779.96 g/mol. Its IUPAC name is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID91017591
Molecular FormulaC40H53N5O9S
Molecular Weight779.96 g/mol
Exact Mass779.36
IUPAC Name[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)c1cccc(NC(C(=O)N2CC(OC(=O)N3Cc4cccc(CC)c4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2CC)C(C)(C)C)c1
InChIInChI=1S/C40H53N5O9S/c1-7-24-12-10-14-26-21-44(23-31(24)26)38(50)54-29-19-32(34(46)42-40(20-27(40)8-2)37(49)43-55(51,52)30-16-17-30)45(22-29)35(47)33(39(4,5)6)41-28-15-11-13-25(18-28)36(48)53-9-3/h10-15,18,27,29-30,32-33,41H,7-9,16-17,19-23H2,1-6H3,(H,42,46)(H,43,49)
InChIKeyBPCDYDVMOBXADI-UHFFFAOYSA-N
XLogP4.27
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.96
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[(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
[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25131945
[(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
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[4-(morpholine-4-carbonyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
CID 158113410
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-iodo-1,3-dihydroisoindole-2-carboxylate
CID 70890664
[(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-[[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]benzoic acid
CID 46187308
[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
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 76697775
[(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
[(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 153243838
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(cyclopropylsulfonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 53339923

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [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) is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)c1cccc(NC(C(=O)N2CC(OC(=O)N3Cc4cccc(CC)c4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2CC)C(C)(C)C)c1.
What is the InChIKey of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is BPCDYDVMOBXADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O9S/c1-7-24-12-10-14-26-21-44(23-31(24)26)38(50)54-29-19-32(34(46)42-40(20-27(40)8-2)37(49)43-55(51,52)30-16-17-30)45(22-29)35(47)33(39(4,5)6)41-28-15-11-13-25(18-28)36(48)53-9-3/h10-15,18,27,29-30,32-33,41H,7-9,16-17,19-23H2,1-6H3,(H,42,46)(H,43,49).
What are the key properties of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate?
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 779.96 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 91017591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).