[1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid

C93H150N8O41 — CID 158648134

About [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid

[1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid (PubChem CID 158648134) has the molecular formula C93H150N8O41 and a molecular weight of 2036.24 g/mol. Its IUPAC name is [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid.

Molecular Properties

• Compound Name: [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid
• PubChem CID: 158648134
• Molecular Formula: C93H150N8O41
• Molecular Weight: 2036.24 g/mol
• Exact Mass: 2034.99
• IUPAC Name: [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid
• SMILES: CCC(=O)OC(C(=O)CCCNCCNCCNCCNCCCC(=O)COCCOC)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)NCCCCCCCCCCCCCCN.CCC(=O)OC(C(=O)O)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)O.CCC(=O)OC(C(=O)ON1C(=O)CCC1=O)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C49H92N6O13.C26H32N2O16.C18H26O12/c1-6-41(58)65-45(40(57)25-23-28-52-31-33-54-35-34-53-32-30-51-27-22-24-39(56)38-64-37-36-63-5)46(66-42(59)7-2)47(67-43(60)8-3)48(68-44(61)9-4)49(62)55-29-21-19-17-15-13-11-10-12-14-16-18-20-26-50;1-5-17(33)39-21(23(41-19(35)7-3)25(37)43-27-13(29)9-10-14(27)30)22(40-18(34)6-2)24(42-20(36)8-4)26(38)44-28-15(31)11-12-16(28)32;1-5-9(19)27-13(15(17(23)24)29-11(21)7-3)14(28-10(20)6-2)16(18(25)26)30-12(22)8-4/h45-48,51-54H,6-38,50H2,1-5H3,(H,55,62);21-24H,5-12H2,1-4H3;13-16H,5-8H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: IBFHHXNJPTZPOO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 673.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 77
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.24
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid?

The IUPAC name of [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid (CID 158648134) is [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid.

What is the SMILES notation for [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid?

The canonical SMILES for [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid is CCC(=O)OC(C(=O)CCCNCCNCCNCCNCCCC(=O)COCCOC)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)NCCCCCCCCCCCCCCN.CCC(=O)OC(C(=O)O)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)O.CCC(=O)OC(C(=O)ON1C(=O)CCC1=O)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid?

The InChIKey is IBFHHXNJPTZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92N6O13.C26H32N2O16.C18H26O12/c1-6-41(58)65-45(40(57)25-23-28-52-31-33-54-35-34-53-32-30-51-27-22-24-39(56)38-64-37-36-63-5)46(66-42(59)7-2)47(67-43(60)8-3)48(68-44(61)9-4)49(62)55-29-21-19-17-15-13-11-10-12-14-16-18-20-26-50;1-5-17(33)39-21(23(41-19(35)7-3)25(37)43-27-13(29)9-10-14(27)30)22(40-18(34)6-2)24(42-20(36)8-4)26(38)44-28-15(31)11-12-16(28)32;1-5-9(19)27-13(15(17(23)24)29-11(21)7-3)14(28-10(20)6-2)16(18(25)26)30-12(22)8-4/h45-48,51-54H,6-38,50H2,1-5H3,(H,55,62);21-24H,5-12H2,1-4H3;13-16H,5-8H2,1-4H3,(H,23,24)(H,25,26).

What are the key properties of [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid?

[1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid has a molecular weight of 2036.24 g/mol, XLogP of 3.68, 77 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid is sourced from PubChem (CID 158648134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).