2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate

C85H159N5O15 — CID 164754179

About 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate

2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate (PubChem CID 164754179) has the molecular formula C85H159N5O15 and a molecular weight of 1491.23 g/mol. Its IUPAC name is 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate.

Molecular Properties

• Compound Name: 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
• PubChem CID: 164754179
• Molecular Formula: C85H159N5O15
• Molecular Weight: 1491.23 g/mol
• Exact Mass: 1490.18
• IUPAC Name: 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N(CCOC(=O)CCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCC)C(=O)NCCCOCCOCC
• InChI: InChI=1S/C85H159N5O15/c1-6-11-15-19-23-27-31-35-39-43-47-55-81(95)102-70-65-89(66-71-103-82(96)56-48-44-40-36-32-28-24-20-16-12-7-2)79(93)61-59-77(91)86-63-52-51-54-76(85(99)87-64-53-69-101-75-74-100-10-5)88-78(92)60-62-80(94)90(67-72-104-83(97)57-49-45-41-37-33-29-25-21-17-13-8-3)68-73-105-84(98)58-50-46-42-38-34-30-26-22-18-14-9-4/h76H,6-75H2,1-5H3,(H,86,91)(H,87,99)(H,88,92)/t76-/m0/s1
• InChIKey: HGVVEDVAYSKFBI-RTIDQTRFSA-N
• XLogP: 18.51
• TPSA: 251.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 81
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.23
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?

The IUPAC name of 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate (CID 164754179) is 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate.

What is the SMILES notation for 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?

The canonical SMILES for 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N(CCOC(=O)CCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCC)C(=O)NCCCOCCOCC.

What is the InChIKey of 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?

The InChIKey is HGVVEDVAYSKFBI-RTIDQTRFSA-N. The full InChI is InChI=1S/C85H159N5O15/c1-6-11-15-19-23-27-31-35-39-43-47-55-81(95)102-70-65-89(66-71-103-82(96)56-48-44-40-36-32-28-24-20-16-12-7-2)79(93)61-59-77(91)86-63-52-51-54-76(85(99)87-64-53-69-101-75-74-100-10-5)88-78(92)60-62-80(94)90(67-72-104-83(97)57-49-45-41-37-33-29-25-21-17-13-8-3)68-73-105-84(98)58-50-46-42-38-34-30-26-22-18-14-9-4/h76H,6-75H2,1-5H3,(H,86,91)(H,87,99)(H,88,92)/t76-/m0/s1.

What are the key properties of 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?

2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate has a molecular weight of 1491.23 g/mol, XLogP of 18.51, 81 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate is sourced from PubChem (CID 164754179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).