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

C24H42N2O5 — CID 15924284

IUPACoctyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C
InChIInChI=1S/C24H42N2O5/c1-6-7-8-9-10-11-15-30-22(28)20-16-18-13-12-14-19(18)26(20)21(27)17(2)25-23(29)31-24(3,4)5/h17-20H,6-16H2,1-5H3,(H,25,29)/t17-,18-,19-,20-/m0/s1
InChIKeyRKJNZBUBCMZKQW-MUGJNUQGSA-N
MW438.61 g/mol
LogP4.57
Rot. Bonds10

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

octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 15924284) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameoctyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID15924284
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Nameoctyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C
InChIInChI=1S/C24H42N2O5/c1-6-7-8-9-10-11-15-30-22(28)20-16-18-13-12-14-19(18)26(20)21(27)17(2)25-23(29)31-24(3,4)5/h17-20H,6-16H2,1-5H3,(H,25,29)/t17-,18-,19-,20-/m0/s1
InChIKeyRKJNZBUBCMZKQW-MUGJNUQGSA-N
XLogP4.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 15924284) is octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C.
What is the InChIKey of octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is RKJNZBUBCMZKQW-MUGJNUQGSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-6-7-8-9-10-11-15-30-22(28)20-16-18-13-12-14-19(18)26(20)21(27)17(2)25-23(29)31-24(3,4)5/h17-20H,6-16H2,1-5H3,(H,25,29)/t17-,18-,19-,20-/m0/s1.
What are the key properties of octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S,3aS,6aS)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 15924284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).