[(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

C35H42F3IN6O7S — CID 70890664

About [(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

[(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 (PubChem CID 70890664) has the molecular formula C35H42F3IN6O7S and a molecular weight of 874.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 70890664
• Molecular Formula: C35H42F3IN6O7S
• Molecular Weight: 874.72 g/mol
• Exact Mass: 874.18
• IUPAC Name: [(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
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(I)c3C2)CN1C(=O)[C@@H](Nc1cncc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H42F3IN6O7S/c1-5-20-13-34(20,31(48)43-53(50,51)24-9-10-24)42-29(46)27-12-23(52-32(49)44-16-19-7-6-8-26(39)25(19)18-44)17-45(27)30(47)28(33(2,3)4)41-22-11-21(14-40-15-22)35(36,37)38/h6-8,11,14-15,20,23-24,27-28,41H,5,9-10,12-13,16-18H2,1-4H3,(H,42,46)(H,43,48)/t20-,23-,27+,28-,34-/m1/s1
• InChIKey: FXFSLUPUNLIGDZ-ZEOIESPASA-N
• XLogP: 4.55
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	874.72
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(I)c3C2)CN1C(=O)[C@@H](Nc1cncc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(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?

The InChIKey is FXFSLUPUNLIGDZ-ZEOIESPASA-N. The full InChI is InChI=1S/C35H42F3IN6O7S/c1-5-20-13-34(20,31(48)43-53(50,51)24-9-10-24)42-29(46)27-12-23(52-32(49)44-16-19-7-6-8-26(39)25(19)18-44)17-45(27)30(47)28(33(2,3)4)41-22-11-21(14-40-15-22)35(36,37)38/h6-8,11,14-15,20,23-24,27-28,41H,5,9-10,12-13,16-18H2,1-4H3,(H,42,46)(H,43,48)/t20-,23-,27+,28-,34-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 874.72 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 70890664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).