4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid

C36H43ClF3N5O7S — CID 67102993

About 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid

4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 67102993) has the molecular formula C36H43ClF3N5O7S and a molecular weight of 782.28 g/mol. Its IUPAC name is 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 67102993
• Molecular Formula: C36H43ClF3N5O7S
• Molecular Weight: 782.28 g/mol
• Exact Mass: 781.25
• IUPAC Name: 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C2c3cccc(Cl)c3CN2C(=O)O)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H43ClF3N5O7S/c1-5-20-16-35(20,32(48)43-53(51,52)23-12-13-23)42-30(46)27-14-19(28-24-10-7-11-26(37)25(24)18-45(28)33(49)50)17-44(27)31(47)29(34(2,3)4)41-22-9-6-8-21(15-22)36(38,39)40/h6-11,15,19-20,23,27-29,41H,5,12-14,16-18H2,1-4H3,(H,42,46)(H,43,48)(H,49,50)/t19-,20-,27+,28?,29-,35-/m1/s1
• InChIKey: PVYWFQWXUORRIQ-KBMGECLESA-N
• XLogP: 5.53
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.28
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid (CID 67102993) is 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C2c3cccc(Cl)c3CN2C(=O)O)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is PVYWFQWXUORRIQ-KBMGECLESA-N. The full InChI is InChI=1S/C36H43ClF3N5O7S/c1-5-20-16-35(20,32(48)43-53(51,52)23-12-13-23)42-30(46)27-14-19(28-24-10-7-11-26(37)25(24)18-45(28)33(49)50)17-44(27)31(47)29(34(2,3)4)41-22-9-6-8-21(15-22)36(38,39)40/h6-11,15,19-20,23,27-29,41H,5,12-14,16-18H2,1-4H3,(H,42,46)(H,43,48)(H,49,50)/t19-,20-,27+,28?,29-,35-/m1/s1.

What are the key properties of 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid?

4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 782.28 g/mol, XLogP of 5.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 67102993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).