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

C41H75N5O14S — CID 145132764

About 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]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-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 145132764) has the molecular formula C41H75N5O14S and a molecular weight of 894.14 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]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-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 145132764
• Molecular Formula: C41H75N5O14S
• Molecular Weight: 894.14 g/mol
• Exact Mass: 893.50
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NS)C(=O)O)C(=O)O
• InChI: InChI=1S/C41H75N5O14S/c47-35(21-20-33(40(53)54)45-36(48)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(51)52)43-23-25-57-27-30-60-32-38(50)44-24-26-58-28-29-59-31-37(49)42-22-16-15-17-34(46-61)41(55)56/h33-34,46,61H,1-32H2,(H,42,49)(H,43,47)(H,44,50)(H,45,48)(H,51,52)(H,53,54)(H,55,56)/t33-,34?/m0/s1
• InChIKey: DRYBFAPAVYGOEI-CDRRMRQFSA-N
• XLogP: 3.14
• TPSA: 277.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.14
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]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-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 145132764) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]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-[[5-carboxy-5-(sulfanylamino)pentyl]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-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NS)C(=O)O)C(=O)O.

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

The InChIKey is DRYBFAPAVYGOEI-CDRRMRQFSA-N. The full InChI is InChI=1S/C41H75N5O14S/c47-35(21-20-33(40(53)54)45-36(48)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(51)52)43-23-25-57-27-30-60-32-38(50)44-24-26-58-28-29-59-31-37(49)42-22-16-15-17-34(46-61)41(55)56/h33-34,46,61H,1-32H2,(H,42,49)(H,43,47)(H,44,50)(H,45,48)(H,51,52)(H,53,54)(H,55,56)/t33-,34?/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]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-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 894.14 g/mol, XLogP of 3.14, 45 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 145132764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).