methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

C29H42N4O7 — CID 159970840

About methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (PubChem CID 159970840) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• PubChem CID: 159970840
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• SMILES: C.COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)OCc3oc(=O)oc3C)C2)nc2ccccc21
• InChI: InChI=1S/C28H38N4O7.CH4/c1-18(2)16-32(21-13-20(14-29-15-21)27(34)37-17-24-19(3)38-28(35)39-24)26(33)25-30-22-9-5-6-10-23(22)31(25)11-7-8-12-36-4;/h5-6,9-10,18,20-21,29H,7-8,11-17H2,1-4H3;1H4/t20-,21+;/m1./s1
• InChIKey: OENISGKUUMZLOG-BHDTVMLSSA-N
• XLogP: 3.77
• TPSA: 129.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The IUPAC name of methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (CID 159970840) is methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

What is the SMILES notation for methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The canonical SMILES for methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is C.COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)OCc3oc(=O)oc3C)C2)nc2ccccc21.

What is the InChIKey of methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The InChIKey is OENISGKUUMZLOG-BHDTVMLSSA-N. The full InChI is InChI=1S/C28H38N4O7.CH4/c1-18(2)16-32(21-13-20(14-29-15-21)27(34)37-17-24-19(3)38-28(35)39-24)26(33)25-30-22-9-5-6-10-23(22)31(25)11-7-8-12-36-4;/h5-6,9-10,18,20-21,29H,7-8,11-17H2,1-4H3;1H4/t20-,21+;/m1./s1.

What are the key properties of methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 159970840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).