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

C31H54N2O5 — CID 14514553

IUPACoctyl (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
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCC1CCCCC1)C(=O)OCC
InChIInChI=1S/C31H54N2O5/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24/h23-28,32H,4-22H2,1-3H3/t23-,25-,26-,27-,28-/m0/s1
InChIKeyNCAVVYIBJLBULI-BLVAWXTGSA-N
MW534.78 g/mol
LogP5.93
Rot. Bonds16

About 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

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 (PubChem CID 14514553) has the molecular formula C31H54N2O5 and a molecular weight of 534.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctyl (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
PubChem CID14514553
Molecular FormulaC31H54N2O5
Molecular Weight534.78 g/mol
Exact Mass534.40
IUPAC Nameoctyl (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
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCC1CCCCC1)C(=O)OCC
InChIInChI=1S/C31H54N2O5/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24/h23-28,32H,4-22H2,1-3H3/t23-,25-,26-,27-,28-/m0/s1
InChIKeyNCAVVYIBJLBULI-BLVAWXTGSA-N
XLogP5.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 55.93
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)-4-cyclohexyl-1-ethoxy-1-oxobutan-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)-4-cyclohexyl-1-ethoxy-1-oxobutan-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)-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCC1CCCCC1)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is NCAVVYIBJLBULI-BLVAWXTGSA-N. The full InChI is InChI=1S/C31H54N2O5/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24/h23-28,32H,4-22H2,1-3H3/t23-,25-,26-,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 534.78 g/mol, XLogP of 5.93, 16 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)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 14514553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).