tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate

C35H54N6O6 — CID 59625502

IUPACtert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1C[C@@H](C(=O)N2CCC(C)(O)CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H54N6O6/c1-23(2)20-41(30(43)27-19-37-31(33(3,4)5)38-28(27)36-18-26-11-10-16-46-26)25-17-24(21-40(22-25)32(44)47-34(6,7)8)29(42)39-14-12-35(9,45)13-15-39/h10-11,16,19,23-25,45H,12-15,17-18,20-22H2,1-9H3,(H,36,37,38)/t24-,25?/m1/s1
InChIKeySZPXWNXNGSPFEY-IKOFQBKESA-N
MW654.85 g/mol
LogP5.08
Rot. Bonds8

About tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate

tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 59625502) has the molecular formula C35H54N6O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
PubChem CID59625502
Molecular FormulaC35H54N6O6
Molecular Weight654.85 g/mol
Exact Mass654.41
IUPAC Nametert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1C[C@@H](C(=O)N2CCC(C)(O)CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H54N6O6/c1-23(2)20-41(30(43)27-19-37-31(33(3,4)5)38-28(27)36-18-26-11-10-16-46-26)25-17-24(21-40(22-25)32(44)47-34(6,7)8)29(42)39-14-12-35(9,45)13-15-39/h10-11,16,19,23-25,45H,12-15,17-18,20-22H2,1-9H3,(H,36,37,38)/t24-,25?/m1/s1
InChIKeySZPXWNXNGSPFEY-IKOFQBKESA-N
XLogP5.08
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate (CID 59625502) is tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1C[C@@H](C(=O)N2CCC(C)(O)CC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is SZPXWNXNGSPFEY-IKOFQBKESA-N. The full InChI is InChI=1S/C35H54N6O6/c1-23(2)20-41(30(43)27-19-37-31(33(3,4)5)38-28(27)36-18-26-11-10-16-46-26)25-17-24(21-40(22-25)32(44)47-34(6,7)8)29(42)39-14-12-35(9,45)13-15-39/h10-11,16,19,23-25,45H,12-15,17-18,20-22H2,1-9H3,(H,36,37,38)/t24-,25?/m1/s1.
What are the key properties of tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate?
tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 654.85 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 59625502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).