18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide

C47H83N3O17S — CID 161319944

About 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide

18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide (PubChem CID 161319944) has the molecular formula C47H83N3O17S and a molecular weight of 994.25 g/mol. Its IUPAC name is 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide.

Molecular Properties

• Compound Name: 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide
• PubChem CID: 161319944
• Molecular Formula: C47H83N3O17S
• Molecular Weight: 994.25 g/mol
• Exact Mass: 993.54
• IUPAC Name: 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide
• SMILES: CC(CC(=O)COCCOCCNC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCCCC(=O)CNC(=O)CCC
• InChI: InChI=1S/C37H64N2O15S.C10H19NO2/c1-28(36(46)47)24-30(40)26-54-23-22-53-21-20-38-33(42)19-18-29(37(48)49)25-32(41)31(27-55(50,51)52)39-34(43)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-35(44)45;1-3-5-7-9(12)8-11-10(13)6-4-2/h28-29,31H,2-27H2,1H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51,52);3-8H2,1-2H3,(H,11,13)
• InChIKey: VJZTYNMNXANAHL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 323.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	994.25
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide?

The IUPAC name of 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide (CID 161319944) is 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide.

What is the SMILES notation for 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide?

The canonical SMILES for 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide is CC(CC(=O)COCCOCCNC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCCCC(=O)CNC(=O)CCC.

What is the InChIKey of 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide?

The InChIKey is VJZTYNMNXANAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2O15S.C10H19NO2/c1-28(36(46)47)24-30(40)26-54-23-22-53-21-20-38-33(42)19-18-29(37(48)49)25-32(41)31(27-55(50,51)52)39-34(43)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-35(44)45;1-3-5-7-9(12)8-11-10(13)6-4-2/h28-29,31H,2-27H2,1H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51,52);3-8H2,1-2H3,(H,11,13).

What are the key properties of 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide?

18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide has a molecular weight of 994.25 g/mol, XLogP of 5.62, 45 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[5-carboxy-8-[2-[2-(4-carboxy-2-oxopentoxy)ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;N-(2-oxohexyl)butanamide is sourced from PubChem (CID 161319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).