N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide

C36H46N8O9S — CID 166595686

About N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide

N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide (PubChem CID 166595686) has the molecular formula C36H46N8O9S and a molecular weight of 766.88 g/mol. Its IUPAC name is N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide
• PubChem CID: 166595686
• Molecular Formula: C36H46N8O9S
• Molecular Weight: 766.88 g/mol
• Exact Mass: 766.31
• IUPAC Name: N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-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)C2=NC(=O)C3C=CC=CC3=C2)C1
• InChI: InChI=1S/C36H46N8O9S/c1-35(2,51)28-19-38-42-44(28)23-18-27(33(49)41-36(29(45)30(37)46)12-14-54(52,53)15-13-36)43(20-23)34(50)26(16-21-8-4-3-5-9-21)40-32(48)25-17-22-10-6-7-11-24(22)31(47)39-25/h6-7,10-11,17,19,21,23-24,26-27,51H,3-5,8-9,12-16,18,20H2,1-2H3,(H2,37,46)(H,40,48)(H,41,49)/t23-,24?,26+,27-/m0/s1
• InChIKey: HBCWIMIGBLWAII-ASGSCWIRSA-N
• XLogP: -0.13
• TPSA: 253.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	-0.13
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 N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide?

The IUPAC name of N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide (CID 166595686) is N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide?

The canonical SMILES for N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-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)C2=NC(=O)C3C=CC=CC3=C2)C1.

What is the InChIKey of N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide?

The InChIKey is HBCWIMIGBLWAII-ASGSCWIRSA-N. The full InChI is InChI=1S/C36H46N8O9S/c1-35(2,51)28-19-38-42-44(28)23-18-27(33(49)41-36(29(45)30(37)46)12-14-54(52,53)15-13-36)43(20-23)34(50)26(16-21-8-4-3-5-9-21)40-32(48)25-17-22-10-6-7-11-24(22)31(47)39-25/h6-7,10-11,17,19,21,23-24,26-27,51H,3-5,8-9,12-16,18,20H2,1-2H3,(H2,37,46)(H,40,48)(H,41,49)/t23-,24?,26+,27-/m0/s1.

What are the key properties of N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide?

N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide has a molecular weight of 766.88 g/mol, XLogP of -0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide is sourced from PubChem (CID 166595686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).