(2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

C21H30N4O — CID 66997590

IUPAC(2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C#N)c3)C[C@@H]21
InChIInChI=1S/C21H30N4O/c1-14(2)9-20(23-3)21(26)24-19-8-7-16-12-25(13-18(16)19)17-6-4-5-15(10-17)11-22/h4-6,10,14,16,18-20,23H,7-9,12-13H2,1-3H3,(H,24,26)/t16-,18+,19+,20+/m1/s1
InChIKeyYOUXBIYVBXGQLW-GTAWCEEGSA-N
MW354.50 g/mol
LogP2.52
Rot. Bonds6

About (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66997590) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66997590
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C#N)c3)C[C@@H]21
InChIInChI=1S/C21H30N4O/c1-14(2)9-20(23-3)21(26)24-19-8-7-16-12-25(13-18(16)19)17-6-4-5-15(10-17)11-22/h4-6,10,14,16,18-20,23H,7-9,12-13H2,1-3H3,(H,24,26)/t16-,18+,19+,20+/m1/s1
InChIKeyYOUXBIYVBXGQLW-GTAWCEEGSA-N
XLogP2.52
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66997590) is (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C#N)c3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is YOUXBIYVBXGQLW-GTAWCEEGSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)9-20(23-3)21(26)24-19-8-7-16-12-25(13-18(16)19)17-6-4-5-15(10-17)11-22/h4-6,10,14,16,18-20,23H,7-9,12-13H2,1-3H3,(H,24,26)/t16-,18+,19+,20+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 354.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-(3-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66997590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).