18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid

C55H97N3O15 — CID 159128499

About 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 159128499) has the molecular formula C55H97N3O15 and a molecular weight of 1040.39 g/mol. Its IUPAC name is 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 159128499
• Molecular Formula: C55H97N3O15
• Molecular Weight: 1040.39 g/mol
• Exact Mass: 1039.69
• IUPAC Name: 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• SMILES: CCCC[C@@H](C=O)CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C55H97N3O15/c1-5-6-24-44(41-59)39-48(61)45(40-49(62)55(2,3)4)25-21-22-31-56-51(64)42-73-38-36-71-34-32-57-52(65)43-72-37-35-70-33-23-26-46(60)29-30-47(54(68)69)58-50(63)27-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-53(66)67/h41,44-45,47H,5-40,42-43H2,1-4H3,(H,56,64)(H,57,65)(H,58,63)(H,66,67)(H,68,69)/t44-,45-,47?/m1/s1
• InChIKey: MFFZSXWWVVRFPE-ZUXLDMMCSA-N
• XLogP: 8.07
• TPSA: 267.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 53
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.39
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 159128499) is 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid is CCCC[C@@H](C=O)CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)C(C)(C)C.

What is the InChIKey of 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The InChIKey is MFFZSXWWVVRFPE-ZUXLDMMCSA-N. The full InChI is InChI=1S/C55H97N3O15/c1-5-6-24-44(41-59)39-48(61)45(40-49(62)55(2,3)4)25-21-22-31-56-51(64)42-73-38-36-71-34-32-57-52(65)43-72-37-35-70-33-23-26-46(60)29-30-47(54(68)69)58-50(63)27-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-53(66)67/h41,44-45,47H,5-40,42-43H2,1-4H3,(H,56,64)(H,57,65)(H,58,63)(H,66,67)(H,68,69)/t44-,45-,47?/m1/s1.

What are the key properties of 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1040.39 g/mol, XLogP of 8.07, 53 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-(3,3-dimethyl-2-oxobutyl)-8-formyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 159128499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).