(2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

C37H52N8O9S — CID 146192396

About (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146192396) has the molecular formula C37H52N8O9S and a molecular weight of 784.94 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 146192396
• Molecular Formula: C37H52N8O9S
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.36
• IUPAC Name: (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)C(CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
• InChI: InChI=1S/C37H52N8O9S/c1-36(2,51)30-22-39-42-45(30)26-21-29(34(49)41-37(31(46)32(38)47)14-18-54-19-15-37)44(23-26)35(50)28(20-24-8-4-3-5-9-24)40-33(48)25-10-12-27(13-11-25)55(52,53)43-16-6-7-17-43/h10-13,22,24,26,28-29,51H,3-9,14-21,23H2,1-2H3,(H2,38,47)(H,40,48)(H,41,49)/t26-,28?,29-/m0/s1
• InChIKey: GXOXXFQIMHOYGO-CUWYRJDISA-N
• XLogP: 0.92
• TPSA: 236.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 146192396) is (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)C(CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.

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

The InChIKey is GXOXXFQIMHOYGO-CUWYRJDISA-N. The full InChI is InChI=1S/C37H52N8O9S/c1-36(2,51)30-22-39-42-45(30)26-21-29(34(49)41-37(31(46)32(38)47)14-18-54-19-15-37)44(23-26)35(50)28(20-24-8-4-3-5-9-24)40-33(48)25-10-12-27(13-11-25)55(52,53)43-16-6-7-17-43/h10-13,22,24,26,28-29,51H,3-9,14-21,23H2,1-2H3,(H2,38,47)(H,40,48)(H,41,49)/t26-,28?,29-/m0/s1.

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

(2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 784.94 g/mol, XLogP of 0.92, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146192396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).