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

C41H68N2O5 — CID 18652917

IUPACoctadecyl (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
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)NCCC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C41H68N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-48-41(46)38-32-35-27-24-28-37(35)43(38)39(44)33(3)42-30-29-36(40(45)47-5-2)34-25-21-20-22-26-34/h20-22,25-26,33,35-38,42H,4-19,23-24,27-32H2,1-3H3/t33-,35-,36?,37-,38-/m0/s1
InChIKeyFNDZGMDIOJDFTF-ZUVHXVMASA-N
MW669.00 g/mol
LogP9.28
Rot. Bonds26

About 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

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 (PubChem CID 18652917) has the molecular formula C41H68N2O5 and a molecular weight of 669.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctadecyl (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
PubChem CID18652917
Molecular FormulaC41H68N2O5
Molecular Weight669.00 g/mol
Exact Mass668.51
IUPAC Nameoctadecyl (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
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)NCCC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C41H68N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-48-41(46)38-32-35-27-24-28-37(35)43(38)39(44)33(3)42-30-29-36(40(45)47-5-2)34-25-21-20-22-26-34/h20-22,25-26,33,35-38,42H,4-19,23-24,27-32H2,1-3H3/t33-,35-,36?,37-,38-/m0/s1
InChIKeyFNDZGMDIOJDFTF-ZUVHXVMASA-N
XLogP9.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 70555482
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxotetradecan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 57133643
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
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)NCCC(C(=O)OCC)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FNDZGMDIOJDFTF-ZUVHXVMASA-N. The full InChI is InChI=1S/C41H68N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-48-41(46)38-32-35-27-24-28-37(35)43(38)39(44)33(3)42-30-29-36(40(45)47-5-2)34-25-21-20-22-26-34/h20-22,25-26,33,35-38,42H,4-19,23-24,27-32H2,1-3H3/t33-,35-,36?,37-,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 669.00 g/mol, XLogP of 9.28, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18652917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).