1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide

C33H44N10O6S — CID 153443859

About 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide

1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide (PubChem CID 153443859) has the molecular formula C33H44N10O6S and a molecular weight of 708.85 g/mol. Its IUPAC name is 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide
• PubChem CID: 153443859
• Molecular Formula: C33H44N10O6S
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.32
• IUPAC Name: 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)n2nnc3cc(C(N)=O)ccc32)C1
• InChI: InChI=1S/C33H44N10O6S/c1-32(2,49)26-17-36-39-42(26)21-16-24(30(47)37-33(27(44)29(35)46)10-12-50-13-11-33)41(18-21)31(48)25(14-19-6-4-3-5-7-19)43-23-9-8-20(28(34)45)15-22(23)38-40-43/h8-9,15,17,19,21,24-25,49H,3-7,10-14,16,18H2,1-2H3,(H2,34,45)(H2,35,46)(H,37,47)/t21-,24-,25+/m0/s1
• InChIKey: ZXSGFKHJKPPOID-GVXSCFBNSA-N
• XLogP: 1.14
• TPSA: 234.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
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 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide?

The IUPAC name of 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide (CID 153443859) is 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide.

What is the SMILES notation for 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide?

The canonical SMILES for 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)n2nnc3cc(C(N)=O)ccc32)C1.

What is the InChIKey of 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide?

The InChIKey is ZXSGFKHJKPPOID-GVXSCFBNSA-N. The full InChI is InChI=1S/C33H44N10O6S/c1-32(2,49)26-17-36-39-42(26)21-16-24(30(47)37-33(27(44)29(35)46)10-12-50-13-11-33)41(18-21)31(48)25(14-19-6-4-3-5-7-19)43-23-9-8-20(28(34)45)15-22(23)38-40-43/h8-9,15,17,19,21,24-25,49H,3-7,10-14,16,18H2,1-2H3,(H2,34,45)(H2,35,46)(H,37,47)/t21-,24-,25+/m0/s1.

What are the key properties of 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide?

1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide has a molecular weight of 708.85 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide is sourced from PubChem (CID 153443859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).