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

C36H44FN5O9S — CID 46187308

IUPAC4-[[(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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(F)cc3C2)CN1C(=O)[C@@H](Nc1ccc(C(=O)O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H44FN5O9S/c1-5-23-16-36(23,33(47)40-52(49,50)27-12-13-27)39-30(43)28-15-26(51-34(48)41-17-21-6-9-24(37)14-22(21)18-41)19-42(28)31(44)29(35(2,3)4)38-25-10-7-20(8-11-25)32(45)46/h6-11,14,23,26-29,38H,5,12-13,15-19H2,1-4H3,(H,39,43)(H,40,47)(H,45,46)/t23-,26-,28+,29-,36-/m1/s1
InChIKeyTVDQIKFMDHZDLK-DNCUCESWSA-N
MW741.84 g/mol
LogP3.37
Rot. Bonds11

About 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

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 (PubChem CID 46187308) has the molecular formula C36H44FN5O9S and a molecular weight of 741.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID46187308
Molecular FormulaC36H44FN5O9S
Molecular Weight741.84 g/mol
Exact Mass741.28
IUPAC Name4-[[(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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(F)cc3C2)CN1C(=O)[C@@H](Nc1ccc(C(=O)O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H44FN5O9S/c1-5-23-16-36(23,33(47)40-52(49,50)27-12-13-27)39-30(43)28-15-26(51-34(48)41-17-21-6-9-24(37)14-22(21)18-41)19-42(28)31(44)29(35(2,3)4)38-25-10-7-20(8-11-25)32(45)46/h6-11,14,23,26-29,38H,5,12-13,15-19H2,1-4H3,(H,39,43)(H,40,47)(H,45,46)/t23-,26-,28+,29-,36-/m1/s1
InChIKeyTVDQIKFMDHZDLK-DNCUCESWSA-N
XLogP3.37
TPSA191.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.84
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[(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)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 46188207
[(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,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
[(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
[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
[(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
[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)-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
[(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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(cyclopentyloxycarbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-[1,4]dioxepino[2,3-f]isoindole-8-carboxylate
CID 88919347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(F)cc3C2)CN1C(=O)[C@@H](Nc1ccc(C(=O)O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is TVDQIKFMDHZDLK-DNCUCESWSA-N. The full InChI is InChI=1S/C36H44FN5O9S/c1-5-23-16-36(23,33(47)40-52(49,50)27-12-13-27)39-30(43)28-15-26(51-34(48)41-17-21-6-9-24(37)14-22(21)18-41)19-42(28)31(44)29(35(2,3)4)38-25-10-7-20(8-11-25)32(45)46/h6-11,14,23,26-29,38H,5,12-13,15-19H2,1-4H3,(H,39,43)(H,40,47)(H,45,46)/t23-,26-,28+,29-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 741.84 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46187308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).