18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C54H94IN9O21 — CID 118565357

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 118565357) has the molecular formula C54H94IN9O21 and a molecular weight of 1332.29 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 118565357
• Molecular Formula: C54H94IN9O21
• Molecular Weight: 1332.29 g/mol
• Exact Mass: 1331.56
• IUPAC Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CO)NI
• InChI: InChI=1S/C54H94IN9O21/c55-64-42(35-65)51(75)63-38(50(56)74)17-15-16-26-57-43(66)23-20-40(53(78)79)61-46(69)25-22-41(54(80)81)62-48(71)37-85-34-32-83-30-28-59-47(70)36-84-33-31-82-29-27-58-44(67)24-21-39(52(76)77)60-45(68)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-49(72)73/h38-42,64-65H,1-37H2,(H2,56,74)(H,57,66)(H,58,67)(H,59,70)(H,60,68)(H,61,69)(H,62,71)(H,63,75)(H,72,73)(H,76,77)(H,78,79)(H,80,81)/t38-,39-,40-,41-,42-/m0/s1
• InChIKey: PVWNXLCEEUKWEF-FDXDWZSASA-N
• XLogP: 0.22
• TPSA: 465.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 58
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.29
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 118565357) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CO)NI.

What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is PVWNXLCEEUKWEF-FDXDWZSASA-N. The full InChI is InChI=1S/C54H94IN9O21/c55-64-42(35-65)51(75)63-38(50(56)74)17-15-16-26-57-43(66)23-20-40(53(78)79)61-46(69)25-22-41(54(80)81)62-48(71)37-85-34-32-83-30-28-59-47(70)36-84-33-31-82-29-27-58-44(67)24-21-39(52(76)77)60-45(68)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-49(72)73/h38-42,64-65H,1-37H2,(H2,56,74)(H,57,66)(H,58,67)(H,59,70)(H,60,68)(H,61,69)(H,62,71)(H,63,75)(H,72,73)(H,76,77)(H,78,79)(H,80,81)/t38-,39-,40-,41-,42-/m0/s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1332.29 g/mol, XLogP of 0.22, 58 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 118565357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).