N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide

C20H36N6O4 — CID 167092099

About N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide

N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide (PubChem CID 167092099) has the molecular formula C20H36N6O4 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide
• PubChem CID: 167092099
• Molecular Formula: C20H36N6O4
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.28
• IUPAC Name: N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C=O)N1CC(CNC(=O)C2CCCCN2)NN1
• InChI: InChI=1S/C20H36N6O4/c1-20(2,3)17(19(30)25-11-15(28)8-14(25)12-27)26-10-13(23-24-26)9-22-18(29)16-6-4-5-7-21-16/h12-17,21,23-24,28H,4-11H2,1-3H3,(H,22,29)/t13?,14-,15+,16?,17+/m0/s1
• InChIKey: ONOSSOSIGFUBES-MNSQOIKPSA-N
• XLogP: -1.49
• TPSA: 126.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide?

The IUPAC name of N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide (CID 167092099) is N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide.

What is the SMILES notation for N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide?

The canonical SMILES for N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C=O)N1CC(CNC(=O)C2CCCCN2)NN1.

What is the InChIKey of N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide?

The InChIKey is ONOSSOSIGFUBES-MNSQOIKPSA-N. The full InChI is InChI=1S/C20H36N6O4/c1-20(2,3)17(19(30)25-11-15(28)8-14(25)12-27)26-10-13(23-24-26)9-22-18(29)16-6-4-5-7-21-16/h12-17,21,23-24,28H,4-11H2,1-3H3,(H,22,29)/t13?,14-,15+,16?,17+/m0/s1.

What are the key properties of N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide?

N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide has a molecular weight of 424.55 g/mol, XLogP of -1.49, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 167092099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).