(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

C27H36N2O — CID 46213434

IUPAC(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc([C@H](C)C(=O)N[C@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)cc1
InChIInChI=1S/C27H36N2O/c1-19(2)15-21-9-11-23(12-10-21)20(3)27(30)28-26-14-13-24-17-29(18-25(24)26)16-22-7-5-4-6-8-22/h4-12,19-20,24-26H,13-18H2,1-3H3,(H,28,30)/t20-,24+,25-,26-/m0/s1
InChIKeyVFMZAEZBXACMRF-QKDIEKDRSA-N
MW404.60 g/mol
LogP5.02
Rot. Bonds7

About (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 46213434) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID46213434
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc([C@H](C)C(=O)N[C@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)cc1
InChIInChI=1S/C27H36N2O/c1-19(2)15-21-9-11-23(12-10-21)20(3)27(30)28-26-14-13-24-17-29(18-25(24)26)16-22-7-5-4-6-8-22/h4-12,19-20,24-26H,13-18H2,1-3H3,(H,28,30)/t20-,24+,25-,26-/m0/s1
InChIKeyVFMZAEZBXACMRF-QKDIEKDRSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide with MolForge

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Related Compounds

(2S)-N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(3-benzoylphenyl)propanamide
CID 46213430
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 46213873
N-[(3aR,4S,6aS)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213112
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
CID 66590469
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66591035
N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213554
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
CID 66590302
N-[2-(3,3-diphenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 75150631

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 46213434) is (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide is CC(C)Cc1ccc([C@H](C)C(=O)N[C@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)cc1.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is VFMZAEZBXACMRF-QKDIEKDRSA-N. The full InChI is InChI=1S/C27H36N2O/c1-19(2)15-21-9-11-23(12-10-21)20(3)27(30)28-26-14-13-24-17-29(18-25(24)26)16-22-7-5-4-6-8-22/h4-12,19-20,24-26H,13-18H2,1-3H3,(H,28,30)/t20-,24+,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 404.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 46213434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).