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

C39H60N6O6 — CID 59625194

IUPACtert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOCC2Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C39H60N6O6/c1-27(2)23-45(35(47)32-22-41-36(38(3,4)5)42-33(32)40-16-13-18-49-9)30-21-29(24-43(25-30)37(48)51-39(6,7)8)34(46)44-17-19-50-26-31(44)20-28-14-11-10-12-15-28/h10-12,14-15,22,27,29-31H,13,16-21,23-26H2,1-9H3,(H,40,41,42)/t29-,30+,31?/m1/s1
InChIKeyCISJVKSFUIITLF-AWZUCMKVSA-N
MW708.95 g/mol
LogP5.42
Rot. Bonds12

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

tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 59625194) has the molecular formula C39H60N6O6 and a molecular weight of 708.95 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID59625194
Molecular FormulaC39H60N6O6
Molecular Weight708.95 g/mol
Exact Mass708.46
IUPAC Nametert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOCC2Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C39H60N6O6/c1-27(2)23-45(35(47)32-22-41-36(38(3,4)5)42-33(32)40-16-13-18-49-9)30-21-29(24-43(25-30)37(48)51-39(6,7)8)34(46)44-17-19-50-26-31(44)20-28-14-11-10-12-15-28/h10-12,14-15,22,27,29-31H,13,16-21,23-26H2,1-9H3,(H,40,41,42)/t29-,30+,31?/m1/s1
InChIKeyCISJVKSFUIITLF-AWZUCMKVSA-N
XLogP5.42
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 59625194) is tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-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](C(=O)N2CCOCC2Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is CISJVKSFUIITLF-AWZUCMKVSA-N. The full InChI is InChI=1S/C39H60N6O6/c1-27(2)23-45(35(47)32-22-41-36(38(3,4)5)42-33(32)40-16-13-18-49-9)30-21-29(24-43(25-30)37(48)51-39(6,7)8)34(46)44-17-19-50-26-31(44)20-28-14-11-10-12-15-28/h10-12,14-15,22,27,29-31H,13,16-21,23-26H2,1-9H3,(H,40,41,42)/t29-,30+,31?/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 708.95 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(3-benzylmorpholine-4-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59625194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).