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

C43H89N7O3 — CID 102434568

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

N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide (PubChem CID 102434568) has the molecular formula C43H89N7O3 and a molecular weight of 752.23 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide
• PubChem CID: 102434568
• Molecular Formula: C43H89N7O3
• Molecular Weight: 752.23 g/mol
• Exact Mass: 751.70
• IUPAC Name: N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)C(CCCCCCCCCCCCCC)C(=O)NCCN(CCN)CCN
• InChI: InChI=1S/C43H89N7O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-39(41(51)48-35-38-50(36-32-45)37-33-46)42(52)49-40(30-26-27-31-44)43(53)47-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38,44-46H2,1-2H3,(H,47,53)(H,48,51)(H,49,52)/t39?,40-/m0/s1
• InChIKey: YBIDPTSNJGIYLU-YFCYKHDGSA-N
• XLogP: 7.46
• TPSA: 168.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.23
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide (CID 102434568) is N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide.

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

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

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

The InChIKey is YBIDPTSNJGIYLU-YFCYKHDGSA-N. The full InChI is InChI=1S/C43H89N7O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-39(41(51)48-35-38-50(36-32-45)37-33-46)42(52)49-40(30-26-27-31-44)43(53)47-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38,44-46H2,1-2H3,(H,47,53)(H,48,51)(H,49,52)/t39?,40-/m0/s1.

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

N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide has a molecular weight of 752.23 g/mol, XLogP of 7.46, 41 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide is sourced from PubChem (CID 102434568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).