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

C95H178N6O19 — CID 164754198

About 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate (PubChem CID 164754198) has the molecular formula C95H178N6O19 and a molecular weight of 1708.49 g/mol. Its IUPAC name is 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
• PubChem CID: 164754198
• Molecular Formula: C95H178N6O19
• Molecular Weight: 1708.49 g/mol
• Exact Mass: 1707.31
• IUPAC Name: 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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)NCCCOCCOCCOCCCNC(=O)CCOCCOCC
• InChI: InChI=1S/C95H178N6O19/c1-6-11-15-19-23-27-31-35-39-43-47-56-91(107)117-75-68-100(69-76-118-92(108)57-48-44-40-36-32-28-24-20-16-12-7-2)89(105)62-60-86(102)96-65-52-51-55-85(95(111)98-67-54-73-114-82-84-116-83-81-113-72-53-66-97-87(103)64-74-115-80-79-112-10-5)99-88(104)61-63-90(106)101(70-77-119-93(109)58-49-45-41-37-33-29-25-21-17-13-8-3)71-78-120-94(110)59-50-46-42-38-34-30-26-22-18-14-9-4/h85H,6-84H2,1-5H3,(H,96,102)(H,97,103)(H,98,111)(H,99,104)/t85-/m0/s1
• InChIKey: KATUVBCISXDQFT-FEJZBLPBSA-N
• XLogP: 18.46
• TPSA: 308.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 94
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.49
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate (CID 164754198) is 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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)NCCCOCCOCCOCCCNC(=O)CCOCCOCC.

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

The InChIKey is KATUVBCISXDQFT-FEJZBLPBSA-N. The full InChI is InChI=1S/C95H178N6O19/c1-6-11-15-19-23-27-31-35-39-43-47-56-91(107)117-75-68-100(69-76-118-92(108)57-48-44-40-36-32-28-24-20-16-12-7-2)89(105)62-60-86(102)96-65-52-51-55-85(95(111)98-67-54-73-114-82-84-116-83-81-113-72-53-66-97-87(103)64-74-115-80-79-112-10-5)99-88(104)61-63-90(106)101(70-77-119-93(109)58-49-45-41-37-33-29-25-21-17-13-8-3)71-78-120-94(110)59-50-46-42-38-34-30-26-22-18-14-9-4/h85H,6-84H2,1-5H3,(H,96,102)(H,97,103)(H,98,111)(H,99,104)/t85-/m0/s1.

What are the key properties of 2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate has a molecular weight of 1708.49 g/mol, XLogP of 18.46, 94 rotatable bonds, 4 hydrogen bond donors, and 19 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-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate is sourced from PubChem (CID 164754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).