(2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one

C48H93N3O3 — CID 54674861

About (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one

(2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one (PubChem CID 54674861) has the molecular formula C48H93N3O3 and a molecular weight of 760.29 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one
• PubChem CID: 54674861
• Molecular Formula: C48H93N3O3
• Molecular Weight: 760.29 g/mol
• Exact Mass: 759.72
• IUPAC Name: (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one
• SMILES: CCCCCCCC/C=C/CCCCCCCCOC[C@@H]1CN(C(=O)[C@@H](N)CCCCN)C[C@H]1COCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C48H93N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-53-43-45-41-51(48(52)47(50)37-33-34-38-49)42-46(45)44-54-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-47H,3-16,21-44,49-50H2,1-2H3/b19-17+,20-18+/t45-,46-,47-/m0/s1
• InChIKey: PEPHPGZXHKIZQF-VQYFIYHDSA-N
• XLogP: 12.63
• TPSA: 90.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.29
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one?

The IUPAC name of (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one (CID 54674861) is (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one.

What is the SMILES notation for (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one?

The canonical SMILES for (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one is CCCCCCCC/C=C/CCCCCCCCOC[C@@H]1CN(C(=O)[C@@H](N)CCCCN)C[C@H]1COCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one?

The InChIKey is PEPHPGZXHKIZQF-VQYFIYHDSA-N. The full InChI is InChI=1S/C48H93N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-53-43-45-41-51(48(52)47(50)37-33-34-38-49)42-46(45)44-54-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-47H,3-16,21-44,49-50H2,1-2H3/b19-17+,20-18+/t45-,46-,47-/m0/s1.

What are the key properties of (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one?

(2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one has a molecular weight of 760.29 g/mol, XLogP of 12.63, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 54674861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).