18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide

C45H84N4O13 — CID 158898054

About 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide

18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide (PubChem CID 158898054) has the molecular formula C45H84N4O13 and a molecular weight of 889.18 g/mol. Its IUPAC name is 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide.

Molecular Properties

• Compound Name: 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
• PubChem CID: 158898054
• Molecular Formula: C45H84N4O13
• Molecular Weight: 889.18 g/mol
• Exact Mass: 888.60
• IUPAC Name: 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
• SMILES: CCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.COCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(C)=O
• InChI: InChI=1S/C26H48N2O6.C19H36N2O7/c1-2-21-27-26(34)22(19-20-25(32)33)28-23(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(30)31;1-16(17(2)22)6-4-5-7-20-18(23)14-28-13-12-26-9-8-21-19(24)15-27-11-10-25-3/h22H,2-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33);16H,4-15H2,1-3H3,(H,20,23)(H,21,24)/t22-;16-/m00/s1
• InChIKey: JFBXEXMNPNAZPB-SNYGGUCCSA-N
• XLogP: 5.50
• TPSA: 244.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	889.18
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide?

The IUPAC name of 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide (CID 158898054) is 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide.

What is the SMILES notation for 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide?

The canonical SMILES for 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide is CCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.COCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(C)=O.

What is the InChIKey of 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide?

The InChIKey is JFBXEXMNPNAZPB-SNYGGUCCSA-N. The full InChI is InChI=1S/C26H48N2O6.C19H36N2O7/c1-2-21-27-26(34)22(19-20-25(32)33)28-23(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(30)31;1-16(17(2)22)6-4-5-7-20-18(23)14-28-13-12-26-9-8-21-19(24)15-27-11-10-25-3/h22H,2-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33);16H,4-15H2,1-3H3,(H,20,23)(H,21,24)/t22-;16-/m00/s1.

What are the key properties of 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide?

18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide has a molecular weight of 889.18 g/mol, XLogP of 5.50, 43 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide is sourced from PubChem (CID 158898054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).