[(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C40H44ClFN6O7S2 — CID 123461781

About [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 123461781) has the molecular formula C40H44ClFN6O7S2 and a molecular weight of 839.41 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 123461781
• Molecular Formula: C40H44ClFN6O7S2
• Molecular Weight: 839.41 g/mol
• Exact Mass: 838.24
• IUPAC Name: [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Cc1nc(-c2ccc(F)nc2)cs1)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H44ClFN6O7S2/c1-2-26-17-40(26,38(51)46-57(53,54)28-12-13-28)45-36(49)33-15-27(55-39(52)47-19-25-9-6-10-31(41)30(25)21-47)20-48(33)37(50)29(23-7-4-3-5-8-23)16-35-44-32(22-56-35)24-11-14-34(42)43-18-24/h2,6,9-11,14,18,22-23,26-29,33H,1,3-5,7-8,12-13,15-17,19-21H2,(H,45,49)(H,46,51)/t26-,27-,29+,33+,40-/m1/s1
• InChIKey: MZTQLYHGTNKJDQ-RSVUCWHPSA-N
• XLogP: 5.53
• TPSA: 167.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.41
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 123461781) is [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Cc1nc(-c2ccc(F)nc2)cs1)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is MZTQLYHGTNKJDQ-RSVUCWHPSA-N. The full InChI is InChI=1S/C40H44ClFN6O7S2/c1-2-26-17-40(26,38(51)46-57(53,54)28-12-13-28)45-36(49)33-15-27(55-39(52)47-19-25-9-6-10-31(41)30(25)21-47)20-48(33)37(50)29(23-7-4-3-5-8-23)16-35-44-32(22-56-35)24-11-14-34(42)43-18-24/h2,6,9-11,14,18,22-23,26-29,33H,1,3-5,7-8,12-13,15-17,19-21H2,(H,45,49)(H,46,51)/t26-,27-,29+,33+,40-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 839.41 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 123461781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).