18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C44H72N4O14 — CID 171545660

About 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 171545660) has the molecular formula C44H72N4O14 and a molecular weight of 881.07 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 171545660
• Molecular Formula: C44H72N4O14
• Molecular Weight: 881.07 g/mol
• Exact Mass: 880.50
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: O=CC(Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C44H72N4O14/c49-32-36(31-35-17-19-37(50)20-18-35)47-42(54)34-62-30-28-60-26-24-46-41(53)33-61-29-27-59-25-23-45-39(51)22-21-38(44(57)58)48-40(52)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-43(55)56/h17-20,32,36,38,50H,1-16,21-31,33-34H2,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,55,56)(H,57,58)/t36?,38-/m0/s1
• InChIKey: HZBQRYJMMBLDHS-XDCSAADPSA-N
• XLogP: 3.59
• TPSA: 265.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.07
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 171545660) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=CC(Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HZBQRYJMMBLDHS-XDCSAADPSA-N. The full InChI is InChI=1S/C44H72N4O14/c49-32-36(31-35-17-19-37(50)20-18-35)47-42(54)34-62-30-28-60-26-24-46-41(53)33-61-29-27-59-25-23-45-39(51)22-21-38(44(57)58)48-40(52)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-43(55)56/h17-20,32,36,38,50H,1-16,21-31,33-34H2,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,55,56)(H,57,58)/t36?,38-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 881.07 g/mol, XLogP of 3.59, 42 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-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 171545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).