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

C38H58N6O6 — CID 59625462

IUPACtert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOC(c3ccccc3)C2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H58N6O6/c1-26(2)22-44(34(46)30-21-40-35(37(3,4)5)41-32(30)39-16-13-18-48-9)29-20-28(23-43(24-29)36(47)50-38(6,7)8)33(45)42-17-19-49-31(25-42)27-14-11-10-12-15-27/h10-12,14-15,21,26,28-29,31H,13,16-20,22-25H2,1-9H3,(H,39,40,41)/t28-,29+,31?/m1/s1
InChIKeyHLRWNSTZFGNYDJ-TUPFJZFKSA-N
MW694.92 g/mol
LogP5.55
Rot. Bonds11

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

tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 59625462) has the molecular formula C38H58N6O6 and a molecular weight of 694.92 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID59625462
Molecular FormulaC38H58N6O6
Molecular Weight694.92 g/mol
Exact Mass694.44
IUPAC Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOC(c3ccccc3)C2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H58N6O6/c1-26(2)22-44(34(46)30-21-40-35(37(3,4)5)41-32(30)39-16-13-18-48-9)29-20-28(23-43(24-29)36(47)50-38(6,7)8)33(45)42-17-19-49-31(25-42)27-14-11-10-12-15-27/h10-12,14-15,21,26,28-29,31H,13,16-20,22-25H2,1-9H3,(H,39,40,41)/t28-,29+,31?/m1/s1
InChIKeyHLRWNSTZFGNYDJ-TUPFJZFKSA-N
XLogP5.55
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 55.55
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 (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate (CID 59625462) is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOC(c3ccccc3)C2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is HLRWNSTZFGNYDJ-TUPFJZFKSA-N. The full InChI is InChI=1S/C38H58N6O6/c1-26(2)22-44(34(46)30-21-40-35(37(3,4)5)41-32(30)39-16-13-18-48-9)29-20-28(23-43(24-29)36(47)50-38(6,7)8)33(45)42-17-19-49-31(25-42)27-14-11-10-12-15-27/h10-12,14-15,21,26,28-29,31H,13,16-20,22-25H2,1-9H3,(H,39,40,41)/t28-,29+,31?/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 694.92 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 59625462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).