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

C44H78N4O15 — CID 170019152

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

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 170019152) has the molecular formula C44H78N4O15 and a molecular weight of 903.12 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 170019152
• Molecular Formula: C44H78N4O15
• Molecular Weight: 903.12 g/mol
• Exact Mass: 902.55
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CCC(C)C(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H78N4O15/c1-3-34(2)37(49)22-20-35(43(56)57)48-41(53)33-63-31-29-61-27-25-46-40(52)32-62-30-28-60-26-24-45-38(50)23-21-36(44(58)59)47-39(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-42(54)55/h34-36H,3-33H2,1-2H3,(H,45,50)(H,46,52)(H,47,51)(H,48,53)(H,54,55)(H,56,57)(H,58,59)/t34?,35-,36-/m0/s1
• InChIKey: QUUSZMLHACQAMW-NXSNGYACSA-N
• XLogP: 3.93
• TPSA: 282.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.12
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	7
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-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 170019152) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

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

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

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

The InChIKey is QUUSZMLHACQAMW-NXSNGYACSA-N. The full InChI is InChI=1S/C44H78N4O15/c1-3-34(2)37(49)22-20-35(43(56)57)48-41(53)33-63-31-29-61-27-25-46-40(52)32-62-30-28-60-26-24-45-38(50)23-21-36(44(58)59)47-39(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-42(54)55/h34-36H,3-33H2,1-2H3,(H,45,50)(H,46,52)(H,47,51)(H,48,53)(H,54,55)(H,56,57)(H,58,59)/t34?,35-,36-/m0/s1.

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

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 903.12 g/mol, XLogP of 3.93, 45 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-5-methyl-4-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 170019152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).