benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C30H46N6O4 — CID 59625517

About benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 59625517) has the molecular formula C30H46N6O4 and a molecular weight of 554.74 g/mol. Its IUPAC name is benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• PubChem CID: 59625517
• Molecular Formula: C30H46N6O4
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.36
• IUPAC Name: benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](N)CN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C30H46N6O4/c1-21(2)17-36(24-15-23(31)18-35(19-24)29(38)40-20-22-11-8-7-9-12-22)27(37)25-16-33-28(30(3,4)5)34-26(25)32-13-10-14-39-6/h7-9,11-12,16,21,23-24H,10,13-15,17-20,31H2,1-6H3,(H,32,33,34)/t23-,24+/m1/s1
• InChIKey: YIQWKYCUSCJECK-RPWUZVMVSA-N
• XLogP: 4.06
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.06
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 benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The IUPAC name of benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 59625517) is benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](N)CN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The InChIKey is YIQWKYCUSCJECK-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H46N6O4/c1-21(2)17-36(24-15-23(31)18-35(19-24)29(38)40-20-22-11-8-7-9-12-22)27(37)25-16-33-28(30(3,4)5)34-26(25)32-13-10-14-39-6/h7-9,11-12,16,21,23-24H,10,13-15,17-20,31H2,1-6H3,(H,32,33,34)/t23-,24+/m1/s1.

What are the key properties of benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 554.74 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,5S)-3-amino-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59625517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).