(1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

C25H48N4 — CID 135279010

IUPAC(1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@H]2C[C@@H]1CN2C(C)(C)CC(C)(C)N1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C25H48N4/c1-22(2,3)26-13-20-11-18(26)15-28(20)24(7,8)17-25(9,10)29-16-19-12-21(29)14-27(19)23(4,5)6/h18-21H,11-17H2,1-10H3/t18-,19+,20-,21+
InChIKeyNTHOZIWGIGJVCB-FXELSEDVSA-N
MW404.69 g/mol
LogP4.05
Rot. Bonds4

About (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 135279010) has the molecular formula C25H48N4 and a molecular weight of 404.69 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID135279010
Molecular FormulaC25H48N4
Molecular Weight404.69 g/mol
Exact Mass404.39
IUPAC Name(1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@H]2C[C@@H]1CN2C(C)(C)CC(C)(C)N1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C25H48N4/c1-22(2,3)26-13-20-11-18(26)15-28(20)24(7,8)17-25(9,10)29-16-19-12-21(29)14-27(19)23(4,5)6/h18-21H,11-17H2,1-10H3/t18-,19+,20-,21+
InChIKeyNTHOZIWGIGJVCB-FXELSEDVSA-N
XLogP4.05
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 135279010) is (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@H]2C[C@@H]1CN2C(C)(C)CC(C)(C)N1C[C@@H]2C[C@H]1CN2C(C)(C)C.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is NTHOZIWGIGJVCB-FXELSEDVSA-N. The full InChI is InChI=1S/C25H48N4/c1-22(2,3)26-13-20-11-18(26)15-28(20)24(7,8)17-25(9,10)29-16-19-12-21(29)14-27(19)23(4,5)6/h18-21H,11-17H2,1-10H3/t18-,19+,20-,21+.
What are the key properties of (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 404.69 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 135279010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).