(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C₁₉H₃₁N₅O₄S — CID 155880635

About (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 155880635) has the molecular formula C₁₉H₃₁N₅O₄S and a molecular weight of 425.56 g/mol. Its IUPAC name is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 155880635
• Molecular Formula: C₁₉H₃₁N₅O₄S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.21
• IUPAC Name: (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(S(=O)(=O)c2cnc[nH]2)CC1
• InChI: InChI=1S/C19H31N5O4S/c25-16-10-17(19(26)22-14-4-2-1-3-5-14)24(12-16)15-6-8-23(9-7-15)29(27,28)18-11-20-13-21-18/h11,13-17,25H,1-10,12H2,(H,20,21)(H,22,26)/t16-,17+/m1/s1
• InChIKey: LUXIJVMFGRJASG-SJORKVTESA-N
• XLogP: 0.45
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 155880635) is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is O=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(S(=O)(=O)c2cnc[nH]2)CC1.

What is the InChIKey of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is LUXIJVMFGRJASG-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N5O4S/c25-16-10-17(19(26)22-14-4-2-1-3-5-14)24(12-16)15-6-8-23(9-7-15)29(27,28)18-11-20-13-21-18/h11,13-17,25H,1-10,12H2,(H,20,21)(H,22,26)/t16-,17+/m1/s1.

What are the key properties of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?

(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155880635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155880635 — identifiers, structure, computed properties (public domain)

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