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

C40H62N6O6 — CID 59625213

IUPACtert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCC(OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H62N6O6/c1-28(2)24-46(36(48)33-23-42-37(39(3,4)5)43-34(33)41-18-13-21-50-9)31-22-30(25-45(26-31)38(49)52-40(6,7)8)35(47)44-19-16-32(17-20-44)51-27-29-14-11-10-12-15-29/h10-12,14-15,23,28,30-32H,13,16-22,24-27H2,1-9H3,(H,41,42,43)/t30-,31+/m1/s1
InChIKeyZOZWLWNQXCVVDH-JSOSNVBQSA-N
MW722.97 g/mol
LogP6.15
Rot. Bonds13

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

tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 59625213) has the molecular formula C40H62N6O6 and a molecular weight of 722.97 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-phenylmethoxypiperidine-1-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-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate
PubChem CID59625213
Molecular FormulaC40H62N6O6
Molecular Weight722.97 g/mol
Exact Mass722.47
IUPAC Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCC(OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H62N6O6/c1-28(2)24-46(36(48)33-23-42-37(39(3,4)5)43-34(33)41-18-13-21-50-9)31-22-30(25-45(26-31)38(49)52-40(6,7)8)35(47)44-19-16-32(17-20-44)51-27-29-14-11-10-12-15-29/h10-12,14-15,23,28,30-32H,13,16-22,24-27H2,1-9H3,(H,41,42,43)/t30-,31+/m1/s1
InChIKeyZOZWLWNQXCVVDH-JSOSNVBQSA-N
XLogP6.15
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 56.15
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-(4-phenylmethoxypiperidine-1-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-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate (CID 59625213) is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-phenylmethoxypiperidine-1-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-(4-phenylmethoxypiperidine-1-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-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCC(OCc3ccccc3)CC2)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-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is ZOZWLWNQXCVVDH-JSOSNVBQSA-N. The full InChI is InChI=1S/C40H62N6O6/c1-28(2)24-46(36(48)33-23-42-37(39(3,4)5)43-34(33)41-18-13-21-50-9)31-22-30(25-45(26-31)38(49)52-40(6,7)8)35(47)44-19-16-32(17-20-44)51-27-29-14-11-10-12-15-29/h10-12,14-15,23,28,30-32H,13,16-22,24-27H2,1-9H3,(H,41,42,43)/t30-,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-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 722.97 g/mol, XLogP of 6.15, 13 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-(4-phenylmethoxypiperidine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 59625213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).