18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide

C46H86N4O13 — CID 158991814

About 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide

18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide (PubChem CID 158991814) has the molecular formula C46H86N4O13 and a molecular weight of 903.21 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide
• PubChem CID: 158991814
• Molecular Formula: C46H86N4O13
• Molecular Weight: 903.21 g/mol
• Exact Mass: 902.62
• IUPAC Name: 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide
• SMILES: CCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CN[C@@H](CCCCCC(=O)COCCOCCNC(=O)COCCOCCCC(C)=O)C(N)=O
• InChI: InChI=1S/C23H43N3O8.C23H43NO5/c1-19(27)7-6-11-31-13-16-34-18-22(29)26-10-12-32-14-15-33-17-20(28)8-4-3-5-9-21(25-2)23(24)30;1-2-17-20(23(28)29)24-21(25)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-22(26)27/h21,25H,3-18H2,1-2H3,(H2,24,30)(H,26,29);20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t21-;20-/m00/s1
• InChIKey: JQGGFZMPTFHORH-UQMKSMMSSA-N
• XLogP: 5.81
• TPSA: 258.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.21
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide?

The IUPAC name of 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide (CID 158991814) is 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide.

What is the SMILES notation for 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide?

The canonical SMILES for 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide is CCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CN[C@@H](CCCCCC(=O)COCCOCCNC(=O)COCCOCCCC(C)=O)C(N)=O.

What is the InChIKey of 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide?

The InChIKey is JQGGFZMPTFHORH-UQMKSMMSSA-N. The full InChI is InChI=1S/C23H43N3O8.C23H43NO5/c1-19(27)7-6-11-31-13-16-34-18-22(29)26-10-12-32-14-15-33-17-20(28)8-4-3-5-9-21(25-2)23(24)30;1-2-17-20(23(28)29)24-21(25)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-22(26)27/h21,25H,3-18H2,1-2H3,(H2,24,30)(H,26,29);20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t21-;20-/m00/s1.

What are the key properties of 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide?

18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide has a molecular weight of 903.21 g/mol, XLogP of 5.81, 46 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide is sourced from PubChem (CID 158991814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).