octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C28H42N2O4 — CID 14699666

IUPACoctyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)NC(=O)CCc1ccccc1
InChIInChI=1S/C28H42N2O4/c1-3-4-5-6-7-11-19-34-28(33)25-20-23-15-12-16-24(23)30(25)27(32)21(2)29-26(31)18-17-22-13-9-8-10-14-22/h8-10,13-14,21,23-25H,3-7,11-12,15-20H2,1-2H3,(H,29,31)/t21-,23-,24-,25-/m0/s1
InChIKeyLWZVSIYYKVNHRR-LFBFJMOVSA-N
MW470.65 g/mol
LogP4.80
Rot. Bonds13

About octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 14699666) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameoctyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID14699666
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Nameoctyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)NC(=O)CCc1ccccc1
InChIInChI=1S/C28H42N2O4/c1-3-4-5-6-7-11-19-34-28(33)25-20-23-15-12-16-24(23)30(25)27(32)21(2)29-26(31)18-17-22-13-9-8-10-14-22/h8-10,13-14,21,23-25H,3-7,11-12,15-20H2,1-2H3,(H,29,31)/t21-,23-,24-,25-/m0/s1
InChIKeyLWZVSIYYKVNHRR-LFBFJMOVSA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate with MolForge

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Related Compounds

octyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-(2-methylpropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 14514571
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-octoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 14514561
octadecyl (2S,3aS,6aS)-1-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 18652917
octyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 22844059
2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 58862189
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
octyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 14514553
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 11203840
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906

Frequently Asked Questions

What is the IUPAC name of octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 14699666) is octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)NC(=O)CCc1ccccc1.
What is the InChIKey of octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is LWZVSIYYKVNHRR-LFBFJMOVSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-3-4-5-6-7-11-19-34-28(33)25-20-23-15-12-16-24(23)30(25)27(32)21(2)29-26(31)18-17-22-13-9-8-10-14-22/h8-10,13-14,21,23-25H,3-7,11-12,15-20H2,1-2H3,(H,29,31)/t21-,23-,24-,25-/m0/s1.
What are the key properties of octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 470.65 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S,3aS,6aS)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 14699666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).