18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid

C43H77N3O14S3 — CID 163841218

About 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 163841218) has the molecular formula C43H77N3O14S3 and a molecular weight of 956.30 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 163841218
• Molecular Formula: C43H77N3O14S3
• Molecular Weight: 956.30 g/mol
• Exact Mass: 955.46
• IUPAC Name: 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](C(=O)O)C(S)SS)C(=O)O
• InChI: InChI=1S/C43H77N3O14S3/c47-34(22-23-36(42(55)56)46-37(48)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-40(51)52)18-17-26-57-28-30-59-33-39(50)45-25-27-58-29-31-60-32-38(49)44-24-16-15-19-35(41(53)54)43(61)63-62/h35-36,43,61-62H,1-33H2,(H,44,49)(H,45,50)(H,46,48)(H,51,52)(H,53,54)(H,55,56)/t35-,36-,43?/m0/s1
• InChIKey: HDYWFXPAMKLKGE-VSIAGJBFSA-N
• XLogP: 6.02
• TPSA: 253.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.30
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 163841218) is 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](C(=O)O)C(S)SS)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HDYWFXPAMKLKGE-VSIAGJBFSA-N. The full InChI is InChI=1S/C43H77N3O14S3/c47-34(22-23-36(42(55)56)46-37(48)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-40(51)52)18-17-26-57-28-30-59-33-39(50)45-25-27-58-29-31-60-32-38(49)44-24-16-15-19-35(41(53)54)43(61)63-62/h35-36,43,61-62H,1-33H2,(H,44,49)(H,45,50)(H,46,48)(H,51,52)(H,53,54)(H,55,56)/t35-,36-,43?/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 956.30 g/mol, XLogP of 6.02, 47 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 163841218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).