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

C41H83N5O3 — CID 102434558

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

N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide (PubChem CID 102434558) has the molecular formula C41H83N5O3 and a molecular weight of 694.15 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide
• PubChem CID: 102434558
• Molecular Formula: C41H83N5O3
• Molecular Weight: 694.15 g/mol
• Exact Mass: 693.65
• IUPAC Name: N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide
• SMILES: CCCCCCCCCCCCCCCCC(C(=O)NCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H83N5O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-31-37(39(47)45-36-34-43)40(48)46-38(32-28-29-33-42)41(49)44-35-30-26-24-22-20-16-14-12-10-8-6-4-2/h37-38H,3-36,42-43H2,1-2H3,(H,44,49)(H,45,47)(H,46,48)/t37?,38-/m0/s1
• InChIKey: OABCVEGQNMEZTI-OALPUDEUSA-N
• XLogP: 8.98
• TPSA: 139.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.15
LogP ≤ 5	8.98
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-hexadecylpropanediamide?

The IUPAC name of N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide (CID 102434558) is N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide.

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

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

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

The InChIKey is OABCVEGQNMEZTI-OALPUDEUSA-N. The full InChI is InChI=1S/C41H83N5O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-31-37(39(47)45-36-34-43)40(48)46-38(32-28-29-33-42)41(49)44-35-30-26-24-22-20-16-14-12-10-8-6-4-2/h37-38H,3-36,42-43H2,1-2H3,(H,44,49)(H,45,47)(H,46,48)/t37?,38-/m0/s1.

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

N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide has a molecular weight of 694.15 g/mol, XLogP of 8.98, 38 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-hexadecylpropanediamide is sourced from PubChem (CID 102434558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).