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

C24H41N5O3S — CID 59625655

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

methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (PubChem CID 59625655) has the molecular formula C24H41N5O3S and a molecular weight of 479.69 g/mol. Its IUPAC name is methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• PubChem CID: 59625655
• Molecular Formula: C24H41N5O3S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.29
• IUPAC Name: methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCCCSC)C1
• InChI: InChI=1S/C24H41N5O3S/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)/t17-,18+/m1/s1
• InChIKey: JSROFEXNNKVRNU-MSOLQXFVSA-N
• XLogP: 3.19
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	3.19
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 methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The IUPAC name of methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (CID 59625655) is 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 methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The canonical SMILES for methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is 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 methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The InChIKey is JSROFEXNNKVRNU-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H41N5O3S/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)/t17-,18+/m1/s1.

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

methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate has a molecular weight of 479.69 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 59625655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).