N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide

C39H79N5O3 — CID 102434564

About N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide

N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide (PubChem CID 102434564) has the molecular formula C39H79N5O3 and a molecular weight of 666.09 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide
• PubChem CID: 102434564
• Molecular Formula: C39H79N5O3
• Molecular Weight: 666.09 g/mol
• Exact Mass: 665.62
• IUPAC Name: N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)C(CCCCCCCCCCCCCC)C(=O)NCCN
• InChI: InChI=1S/C39H79N5O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35(37(45)43-34-32-41)38(46)44-36(30-26-27-31-40)39(47)42-33-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,40-41H2,1-2H3,(H,42,47)(H,43,45)(H,44,46)/t35?,36-/m0/s1
• InChIKey: FMVDFCJRAOYLEB-UHBYFKDRSA-N
• XLogP: 8.20
• TPSA: 139.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.09
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide?

The IUPAC name of N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide (CID 102434564) is N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide.

What is the SMILES notation for N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide?

The canonical SMILES for N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide is CCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)C(CCCCCCCCCCCCCC)C(=O)NCCN.

What is the InChIKey of N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide?

The InChIKey is FMVDFCJRAOYLEB-UHBYFKDRSA-N. The full InChI is InChI=1S/C39H79N5O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35(37(45)43-34-32-41)38(46)44-36(30-26-27-31-40)39(47)42-33-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,40-41H2,1-2H3,(H,42,47)(H,43,45)(H,44,46)/t35?,36-/m0/s1.

What are the key properties of N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide?

N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide has a molecular weight of 666.09 g/mol, XLogP of 8.20, 36 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide is sourced from PubChem (CID 102434564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).