(1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C32H51N3O5S — CID 70385526

About (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

(1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 70385526) has the molecular formula C32H51N3O5S and a molecular weight of 589.84 g/mol. Its IUPAC name is (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 70385526
• Molecular Formula: C32H51N3O5S
• Molecular Weight: 589.84 g/mol
• Exact Mass: 589.35
• IUPAC Name: (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCCCCCCSC[C@H](N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC1CCCN(Cc2ccccc2)C1)C(=O)OCC
• InChI: InChI=1S/C32H51N3O5S/c1-4-6-7-8-12-21-41-24-28(31(37)39-5-2)33-25(3)30(36)35-20-14-18-29(35)32(38)40-27-17-13-19-34(23-27)22-26-15-10-9-11-16-26/h9-11,15-16,25,27-29,33H,4-8,12-14,17-24H2,1-3H3/t25-,27?,28-,29-/m0/s1
• InChIKey: ZBODPEXDPNYJBR-ICDKXFSZSA-N
• XLogP: 4.80
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.84
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 70385526) is (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCCCCCCSC[C@H](N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC1CCCN(Cc2ccccc2)C1)C(=O)OCC.

What is the InChIKey of (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is ZBODPEXDPNYJBR-ICDKXFSZSA-N. The full InChI is InChI=1S/C32H51N3O5S/c1-4-6-7-8-12-21-41-24-28(31(37)39-5-2)33-25(3)30(36)35-20-14-18-29(35)32(38)40-27-17-13-19-34(23-27)22-26-15-10-9-11-16-26/h9-11,15-16,25,27-29,33H,4-8,12-14,17-24H2,1-3H3/t25-,27?,28-,29-/m0/s1.

What are the key properties of (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

(1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 589.84 g/mol, XLogP of 4.80, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70385526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).