ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane

C26H48N6O3S — CID 160689405

About ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane

ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane (PubChem CID 160689405) has the molecular formula C26H48N6O3S and a molecular weight of 524.78 g/mol. Its IUPAC name is ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane.

Molecular Properties

• Compound Name: ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane
• PubChem CID: 160689405
• Molecular Formula: C26H48N6O3S
• Molecular Weight: 524.78 g/mol
• Exact Mass: 524.35
• IUPAC Name: ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane
• SMILES: C.CCOC(=O)N[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCCCSC)C1
• InChI: InChI=1S/C25H44N6O3S.CH4/c1-8-34-24(33)29-18-12-19(14-26-13-18)31(16-17(2)3)22(32)20-15-28-23(25(4,5)6)30-21(20)27-10-9-11-35-7;/h15,17-19,26H,8-14,16H2,1-7H3,(H,29,33)(H,27,28,30);1H4/t18-,19+;/m1./s1
• InChIKey: RPFBNKPLVAGUHQ-VOMIJIAVSA-N
• XLogP: 4.15
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.78
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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 ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane?

The IUPAC name of ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane (CID 160689405) is ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane.

What is the SMILES notation for ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane?

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

What is the InChIKey of ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane?

The InChIKey is RPFBNKPLVAGUHQ-VOMIJIAVSA-N. The full InChI is InChI=1S/C25H44N6O3S.CH4/c1-8-34-24(33)29-18-12-19(14-26-13-18)31(16-17(2)3)22(32)20-15-28-23(25(4,5)6)30-21(20)27-10-9-11-35-7;/h15,17-19,26H,8-14,16H2,1-7H3,(H,29,33)(H,27,28,30);1H4/t18-,19+;/m1./s1.

What are the key properties of ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane?

ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane has a molecular weight of 524.78 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane is sourced from PubChem (CID 160689405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).