(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

C38H56N8O10S2 — CID 146192124

About (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 146192124) has the molecular formula C38H56N8O10S2 and a molecular weight of 849.05 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146192124
• Molecular Formula: C38H56N8O10S2
• Molecular Weight: 849.05 g/mol
• Exact Mass: 848.36
• IUPAC Name: (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCS(O)(O)CC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
• InChI: InChI=1S/C38H56N8O10S2/c1-37(2,52)31-23-40-43-46(31)27-22-30(35(50)42-38(32(47)33(39)48)15-19-57(53,54)20-16-38)45(24-27)36(51)29(21-25-9-5-3-6-10-25)41-34(49)26-11-13-28(14-12-26)58(55,56)44-17-7-4-8-18-44/h11-14,23,25,27,29-30,52-54H,3-10,15-22,24H2,1-2H3,(H2,39,48)(H,41,49)(H,42,50)/t27-,29+,30-/m0/s1
• InChIKey: CBJCYHIBOFGIAD-SHSRKSKBSA-N
• XLogP: 2.04
• TPSA: 267.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.05
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 146192124) is (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCS(O)(O)CC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1.

What is the InChIKey of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is CBJCYHIBOFGIAD-SHSRKSKBSA-N. The full InChI is InChI=1S/C38H56N8O10S2/c1-37(2,52)31-23-40-43-46(31)27-22-30(35(50)42-38(32(47)33(39)48)15-19-57(53,54)20-16-38)45(24-27)36(51)29(21-25-9-5-3-6-10-25)41-34(49)26-11-13-28(14-12-26)58(55,56)44-17-7-4-8-18-44/h11-14,23,25,27,29-30,52-54H,3-10,15-22,24H2,1-2H3,(H2,39,48)(H,41,49)(H,42,50)/t27-,29+,30-/m0/s1.

What are the key properties of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 849.05 g/mol, XLogP of 2.04, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146192124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).