(2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C26H36BrN5O5S — CID 163387000

About (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163387000) has the molecular formula C26H36BrN5O5S and a molecular weight of 610.58 g/mol. Its IUPAC name is (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163387000
• Molecular Formula: C26H36BrN5O5S
• Molecular Weight: 610.58 g/mol
• Exact Mass: 609.16
• IUPAC Name: (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(C)(C)S(=O)(=O)c1ccc(Br)cc1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C26H36BrN5O5S/c1-25(2,3)22(32-14-20(29-30-32)16-6-7-16)24(35)31-13-18(33)12-21(31)23(34)28-15-26(4,5)38(36,37)19-10-8-17(27)9-11-19/h8-11,14,16,18,21-22,33H,6-7,12-13,15H2,1-5H3,(H,28,34)/t18-,21+,22-/m1/s1
• InChIKey: JPUWZGJUGKEWGD-BVYCBKJFSA-N
• XLogP: 2.84
• TPSA: 134.49 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	610.58
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163387000) is (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(C)(C)S(=O)(=O)c1ccc(Br)cc1)n1cc(C2CC2)nn1.

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

The InChIKey is JPUWZGJUGKEWGD-BVYCBKJFSA-N. The full InChI is InChI=1S/C26H36BrN5O5S/c1-25(2,3)22(32-14-20(29-30-32)16-6-7-16)24(35)31-13-18(33)12-21(31)23(34)28-15-26(4,5)38(36,37)19-10-8-17(27)9-11-19/h8-11,14,16,18,21-22,33H,6-7,12-13,15H2,1-5H3,(H,28,34)/t18-,21+,22-/m1/s1.

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

(2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 610.58 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163387000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).