N-[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]-6-oxo-1H-pyridine-3-carboxamide

C₃₂H₄₄N₈O₉S — CID 146192442

About N-[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]-6-oxo-1H-pyridine-3-carboxamide

N-[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]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 146192442) has the molecular formula C₃₂H₄₄N₈O₉S and a molecular weight of 716.82 g/mol. Its IUPAC name is N-[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]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[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]-6-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 146192442
• Molecular Formula: C₃₂H₄₄N₈O₉S
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.30
• IUPAC Name: N-[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]-6-oxo-1H-pyridine-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(CC2CCCCC2)NC(=O)c2ccc(=O)[nH]c2)C1
• InChI: InChI=1S/C32H44N8O9S/c1-31(2,47)24-17-35-38-40(24)21-15-23(29(45)37-32(26(42)27(33)43)10-12-50(48,49)13-11-32)39(18-21)30(46)22(14-19-6-4-3-5-7-19)36-28(44)20-8-9-25(41)34-16-20/h8-9,16-17,19,21-23,47H,3-7,10-15,18H2,1-2H3,(H2,33,43)(H,34,41)(H,36,44)(H,37,45)/t21-,22?,23-/m0/s1
• InChIKey: ULYHHEHQFDQCKS-LIMDNCRJSA-N
• XLogP: -0.78
• TPSA: 256.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
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-[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]-6-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[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]-6-oxo-1H-pyridine-3-carboxamide (CID 146192442) is N-[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]-6-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[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]-6-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[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]-6-oxo-1H-pyridine-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(CC2CCCCC2)NC(=O)c2ccc(=O)[nH]c2)C1.

What is the InChIKey of N-[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]-6-oxo-1H-pyridine-3-carboxamide?

The InChIKey is ULYHHEHQFDQCKS-LIMDNCRJSA-N. The full InChI is InChI=1S/C32H44N8O9S/c1-31(2,47)24-17-35-38-40(24)21-15-23(29(45)37-32(26(42)27(33)43)10-12-50(48,49)13-11-32)39(18-21)30(46)22(14-19-6-4-3-5-7-19)36-28(44)20-8-9-25(41)34-16-20/h8-9,16-17,19,21-23,47H,3-7,10-15,18H2,1-2H3,(H2,33,43)(H,34,41)(H,36,44)(H,37,45)/t21-,22?,23-/m0/s1.

What are the key properties of N-[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]-6-oxo-1H-pyridine-3-carboxamide?

N-[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]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 716.82 g/mol, XLogP of -0.78, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 146192442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146192442 — identifiers, structure, computed properties (public domain)

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