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

C33H52N2O5 — CID 14514571

IUPACoctyl (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
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C33H52N2O5/c1-5-6-7-8-9-13-21-39-33(38)30-22-27-17-14-18-29(27)35(30)31(36)25(4)34-28(32(37)40-23-24(2)3)20-19-26-15-11-10-12-16-26/h10-12,15-16,24-25,27-30,34H,5-9,13-14,17-23H2,1-4H3/t25-,27-,28-,29-,30-/m0/s1
InChIKeyOPVGEIPRFWAMGJ-BJNPORTCSA-N
MW556.79 g/mol
LogP5.84
Rot. Bonds17

About 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

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 (PubChem CID 14514571) has the molecular formula C33H52N2O5 and a molecular weight of 556.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctyl (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
PubChem CID14514571
Molecular FormulaC33H52N2O5
Molecular Weight556.79 g/mol
Exact Mass556.39
IUPAC Nameoctyl (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
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C33H52N2O5/c1-5-6-7-8-9-13-21-39-33(38)30-22-27-17-14-18-29(27)35(30)31(36)25(4)34-28(32(37)40-23-24(2)3)20-19-26-15-11-10-12-16-26/h10-12,15-16,24-25,27-30,34H,5-9,13-14,17-23H2,1-4H3/t25-,27-,28-,29-,30-/m0/s1
InChIKeyOPVGEIPRFWAMGJ-BJNPORTCSA-N
XLogP5.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of 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?
The InChIKey is OPVGEIPRFWAMGJ-BJNPORTCSA-N. The full InChI is InChI=1S/C33H52N2O5/c1-5-6-7-8-9-13-21-39-33(38)30-22-27-17-14-18-29(27)35(30)31(36)25(4)34-28(32(37)40-23-24(2)3)20-19-26-15-11-10-12-16-26/h10-12,15-16,24-25,27-30,34H,5-9,13-14,17-23H2,1-4H3/t25-,27-,28-,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.79 g/mol, XLogP of 5.84, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14514571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).