methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

C25H45N5O3S — CID 159732126

About methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (PubChem CID 159732126) has the molecular formula C25H45N5O3S and a molecular weight of 495.73 g/mol. Its IUPAC name is methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• PubChem CID: 159732126
• Molecular Formula: C25H45N5O3S
• Molecular Weight: 495.73 g/mol
• Exact Mass: 495.32
• IUPAC Name: methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• SMILES: C.COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCCCSC)C1
• InChI: InChI=1S/C24H41N5O3S.CH4/c1-16(2)15-29(18-11-17(12-25-13-18)22(31)32-6)21(30)19-14-27-23(24(3,4)5)28-20(19)26-9-8-10-33-7;/h14,16-18,25H,8-13,15H2,1-7H3,(H,26,27,28);1H4/t17-,18+;/m1./s1
• InChIKey: NBIYNLFIHAEQAQ-URBRKQAFSA-N
• XLogP: 3.82
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.73
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The IUPAC name of methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (CID 159732126) is methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

What is the SMILES notation for methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The canonical SMILES for methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is C.COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCCCSC)C1.

What is the InChIKey of methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The InChIKey is NBIYNLFIHAEQAQ-URBRKQAFSA-N. The full InChI is InChI=1S/C24H41N5O3S.CH4/c1-16(2)15-29(18-11-17(12-25-13-18)22(31)32-6)21(30)19-14-27-23(24(3,4)5)28-20(19)26-9-8-10-33-7;/h14,16-18,25H,8-13,15H2,1-7H3,(H,26,27,28);1H4/t17-,18+;/m1./s1.

What are the key properties of methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate has a molecular weight of 495.73 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 159732126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).