2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide

C22H38N4O2 — CID 134565754

IUPAC2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide
SMILESCC(C)C(=O)NC1[C@@H]2C[C@H]1CN(CCC(C)C(=O)NC1[C@@H]3C[C@H]1CN(C)C3)C2
InChIInChI=1S/C22H38N4O2/c1-13(2)21(27)23-20-17-8-18(20)12-26(11-17)6-5-14(3)22(28)24-19-15-7-16(19)10-25(4)9-15/h13-20H,5-12H2,1-4H3,(H,23,27)(H,24,28)/t14?,15-,16+,17-,18+,19?,20?
InChIKeyAAEJDKUFSWTEMH-PQPZZSTESA-N
MW390.57 g/mol
LogP1.17
Rot. Bonds7

About 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide

2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide (PubChem CID 134565754) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide
PubChem CID134565754
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide
SMILESCC(C)C(=O)NC1[C@@H]2C[C@H]1CN(CCC(C)C(=O)NC1[C@@H]3C[C@H]1CN(C)C3)C2
InChIInChI=1S/C22H38N4O2/c1-13(2)21(27)23-20-17-8-18(20)12-26(11-17)6-5-14(3)22(28)24-19-15-7-16(19)10-25(4)9-15/h13-20H,5-12H2,1-4H3,(H,23,27)(H,24,28)/t14?,15-,16+,17-,18+,19?,20?
InChIKeyAAEJDKUFSWTEMH-PQPZZSTESA-N
XLogP1.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide?
The IUPAC name of 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide (CID 134565754) is 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide.
What is the SMILES notation for 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide?
The canonical SMILES for 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide is CC(C)C(=O)NC1[C@@H]2C[C@H]1CN(CCC(C)C(=O)NC1[C@@H]3C[C@H]1CN(C)C3)C2.
What is the InChIKey of 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide?
The InChIKey is AAEJDKUFSWTEMH-PQPZZSTESA-N. The full InChI is InChI=1S/C22H38N4O2/c1-13(2)21(27)23-20-17-8-18(20)12-26(11-17)6-5-14(3)22(28)24-19-15-7-16(19)10-25(4)9-15/h13-20H,5-12H2,1-4H3,(H,23,27)(H,24,28)/t14?,15-,16+,17-,18+,19?,20?.
What are the key properties of 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide?
2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide has a molecular weight of 390.57 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]-4-[(1R,5S)-6-(2-methylpropanoylamino)-3-azabicyclo[3.1.1]heptan-3-yl]butanamide is sourced from PubChem (CID 134565754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).