N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide

C25H32N2O — CID 46213363

IUPACN-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(=O)N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)c1ccccc1
InChIInChI=1S/C25H32N2O/c1-18(2)24(20-11-7-4-8-12-20)25(28)26-23-14-13-21-16-27(17-22(21)23)15-19-9-5-3-6-10-19/h3-12,18,21-24H,13-17H2,1-2H3,(H,26,28)/t21-,22+,23-,24?/m1/s1
InChIKeyHEVYJRZHYSRHDM-VDNRPAQBSA-N
MW376.54 g/mol
LogP4.45
Rot. Bonds6

About N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide

N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (PubChem CID 46213363) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.

Molecular Properties

Compound NameN-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
PubChem CID46213363
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC NameN-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(=O)N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)c1ccccc1
InChIInChI=1S/C25H32N2O/c1-18(2)24(20-11-7-4-8-12-20)25(28)26-23-14-13-21-16-27(17-22(21)23)15-19-9-5-3-6-10-19/h3-12,18,21-24H,13-17H2,1-2H3,(H,26,28)/t21-,22+,23-,24?/m1/s1
InChIKeyHEVYJRZHYSRHDM-VDNRPAQBSA-N
XLogP4.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The IUPAC name of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (CID 46213363) is N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.
What is the SMILES notation for N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The canonical SMILES for N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is CC(C)C(C(=O)N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)c1ccccc1.
What is the InChIKey of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The InChIKey is HEVYJRZHYSRHDM-VDNRPAQBSA-N. The full InChI is InChI=1S/C25H32N2O/c1-18(2)24(20-11-7-4-8-12-20)25(28)26-23-14-13-21-16-27(17-22(21)23)15-19-9-5-3-6-10-19/h3-12,18,21-24H,13-17H2,1-2H3,(H,26,28)/t21-,22+,23-,24?/m1/s1.
What are the key properties of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide has a molecular weight of 376.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is sourced from PubChem (CID 46213363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).