18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid

C55H94N4O19 — CID 148761724

About 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 148761724) has the molecular formula C55H94N4O19 and a molecular weight of 1115.37 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 148761724
• Molecular Formula: C55H94N4O19
• Molecular Weight: 1115.37 g/mol
• Exact Mass: 1114.65
• IUPAC Name: 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C55H94N4O19/c1-41(42(2)60)20-17-18-30-56-48(63)29-27-47(55(73)74)59-50(65)28-24-43(53(69)70)38-45(62)39-77-36-35-76-33-31-57-51(66)40-78-37-34-75-32-19-21-44(61)25-26-46(54(71)72)58-49(64)22-15-13-11-9-7-5-3-4-6-8-10-12-14-16-23-52(67)68/h41,43,46-47H,3-40H2,1-2H3,(H,56,63)(H,57,66)(H,58,64)(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t41-,43?,46-,47-/m0/s1
• InChIKey: OGRQUFMYMOAQOE-BKSDTTQHSA-N
• XLogP: 5.50
• TPSA: 353.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 56
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.37
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 148761724) is 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

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

What is the InChIKey of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The InChIKey is OGRQUFMYMOAQOE-BKSDTTQHSA-N. The full InChI is InChI=1S/C55H94N4O19/c1-41(42(2)60)20-17-18-30-56-48(63)29-27-47(55(73)74)59-50(65)28-24-43(53(69)70)38-45(62)39-77-36-35-76-33-31-57-51(66)40-78-37-34-75-32-19-21-44(61)25-26-46(54(71)72)58-49(64)22-15-13-11-9-7-5-3-4-6-8-10-12-14-16-23-52(67)68/h41,43,46-47H,3-40H2,1-2H3,(H,56,63)(H,57,66)(H,58,64)(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t41-,43?,46-,47-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1115.37 g/mol, XLogP of 5.50, 56 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 148761724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).