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

C34H48N2O8 — CID 22844059

About 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

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 (PubChem CID 22844059) has the molecular formula C34H48N2O8 and a molecular weight of 612.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22844059
• Molecular Formula: C34H48N2O8
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.34
• IUPAC Name: 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
• SMILES: CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C34H48N2O8/c1-4-5-6-7-8-12-20-41-33(39)29-21-26-16-13-17-28(26)36(29)31(37)23(2)35-27(19-18-25-14-10-9-11-15-25)32(38)42-22-30-24(3)43-34(40)44-30/h9-11,14-15,23,26-29,35H,4-8,12-13,16-22H2,1-3H3/t23-,26-,27-,28-,29-/m0/s1
• InChIKey: RNAAYHQWWAAYST-CPFNYCBMSA-N
• XLogP: 5.24
• TPSA: 128.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of 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?

The InChIKey is RNAAYHQWWAAYST-CPFNYCBMSA-N. The full InChI is InChI=1S/C34H48N2O8/c1-4-5-6-7-8-12-20-41-33(39)29-21-26-16-13-17-28(26)36(29)31(37)23(2)35-27(19-18-25-14-10-9-11-15-25)32(38)42-22-30-24(3)43-34(40)44-30/h9-11,14-15,23,26-29,35H,4-8,12-13,16-22H2,1-3H3/t23-,26-,27-,28-,29-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 612.76 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 22844059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).