2-[(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]-1-oxoisoquinoline-3-carboxamide

C36H46N8O7S — CID 153443902

About 2-[(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]-1-oxoisoquinoline-3-carboxamide

2-[(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]-1-oxoisoquinoline-3-carboxamide (PubChem CID 153443902) has the molecular formula C36H46N8O7S and a molecular weight of 734.88 g/mol. Its IUPAC name is 2-[(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]-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(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]-1-oxoisoquinoline-3-carboxamide
• PubChem CID: 153443902
• Molecular Formula: C36H46N8O7S
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.32
• IUPAC Name: 2-[(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]-1-oxoisoquinoline-3-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)n2c(C(N)=O)cc3ccccc3c2=O)C1
• InChI: InChI=1S/C36H46N8O7S/c1-35(2,51)28-19-39-41-44(28)23-18-26(32(48)40-36(29(45)31(38)47)12-14-52-15-13-36)42(20-23)34(50)27(16-21-8-4-3-5-9-21)43-25(30(37)46)17-22-10-6-7-11-24(22)33(43)49/h6-7,10-11,17,19,21,23,26-27,51H,3-5,8-9,12-16,18,20H2,1-2H3,(H2,37,46)(H2,38,47)(H,40,48)/t23-,26-,27+/m0/s1
• InChIKey: JWPWTSMGHQVMGZ-MSLLRLGPSA-N
• XLogP: 1.71
• TPSA: 225.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	1.71
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 2-[(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]-1-oxoisoquinoline-3-carboxamide?

The IUPAC name of 2-[(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]-1-oxoisoquinoline-3-carboxamide (CID 153443902) is 2-[(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]-1-oxoisoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(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]-1-oxoisoquinoline-3-carboxamide?

The canonical SMILES for 2-[(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]-1-oxoisoquinoline-3-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)n2c(C(N)=O)cc3ccccc3c2=O)C1.

What is the InChIKey of 2-[(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]-1-oxoisoquinoline-3-carboxamide?

The InChIKey is JWPWTSMGHQVMGZ-MSLLRLGPSA-N. The full InChI is InChI=1S/C36H46N8O7S/c1-35(2,51)28-19-39-41-44(28)23-18-26(32(48)40-36(29(45)31(38)47)12-14-52-15-13-36)42(20-23)34(50)27(16-21-8-4-3-5-9-21)43-25(30(37)46)17-22-10-6-7-11-24(22)33(43)49/h6-7,10-11,17,19,21,23,26-27,51H,3-5,8-9,12-16,18,20H2,1-2H3,(H2,37,46)(H2,38,47)(H,40,48)/t23-,26-,27+/m0/s1.

What are the key properties of 2-[(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]-1-oxoisoquinoline-3-carboxamide?

2-[(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]-1-oxoisoquinoline-3-carboxamide has a molecular weight of 734.88 g/mol, XLogP of 1.71, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 153443902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).