(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C26H36N6O5S — CID 146151219

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151219) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151219
• Molecular Formula: C26H36N6O5S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.25
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCS(=O)(=O)N1CCc2ccccc21)n1cc(C2CC2)nn1
• InChI: InChI=1S/C26H36N6O5S/c1-26(2,3)23(31-16-20(28-29-31)17-8-9-17)25(35)30-15-19(33)14-22(30)24(34)27-11-13-38(36,37)32-12-10-18-6-4-5-7-21(18)32/h4-7,16-17,19,22-23,33H,8-15H2,1-3H3,(H,27,34)/t19-,22+,23-/m1/s1
• InChIKey: LLYSICRCHCBMTN-WTIAFYNJSA-N
• XLogP: 1.21
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151219) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCS(=O)(=O)N1CCc2ccccc21)n1cc(C2CC2)nn1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is LLYSICRCHCBMTN-WTIAFYNJSA-N. The full InChI is InChI=1S/C26H36N6O5S/c1-26(2,3)23(31-16-20(28-29-31)17-8-9-17)25(35)30-15-19(33)14-22(30)24(34)27-11-13-38(36,37)32-12-10-18-6-4-5-7-21(18)32/h4-7,16-17,19,22-23,33H,8-15H2,1-3H3,(H,27,34)/t19-,22+,23-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).