18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C57H100IN8O22- — CID 163604656

About 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 163604656) has the molecular formula C57H100IN8O22- and a molecular weight of 1376.36 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 163604656
• Molecular Formula: C57H100IN8O22-
• Molecular Weight: 1376.36 g/mol
• Exact Mass: 1375.60
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CC[I-]N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C57H100IN8O22/c1-3-58-66-41(53(76)65-52(40(2)67)57(83)84)20-18-19-29-59-49(72)38-87-36-35-86-33-31-61-50(73)39-88-37-34-85-32-30-60-45(68)26-23-42(54(77)78)63-47(70)28-25-44(56(81)82)64-48(71)27-24-43(55(79)80)62-46(69)21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-51(74)75/h40-44,52,66-67H,3-39H2,1-2H3,(H,59,72)(H,60,68)(H,61,73)(H,62,69)(H,63,70)(H,64,71)(H,65,76)(H,74,75)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/q-1/t40-,41+,42+,43+,44+,52+/m1/s1
• InChIKey: MHNKOXZXFUTLKT-MICZSUMNSA-N
• XLogP: -2.12
• TPSA: 459.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 60
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.36
LogP ≤ 5	-2.12
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': 'alkyl_halide', '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)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 163604656) is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CC[I-]N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is MHNKOXZXFUTLKT-MICZSUMNSA-N. The full InChI is InChI=1S/C57H100IN8O22/c1-3-58-66-41(53(76)65-52(40(2)67)57(83)84)20-18-19-29-59-49(72)38-87-36-35-86-33-31-61-50(73)39-88-37-34-85-32-30-60-45(68)26-23-42(54(77)78)63-47(70)28-25-44(56(81)82)64-48(71)27-24-43(55(79)80)62-46(69)21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-51(74)75/h40-44,52,66-67H,3-39H2,1-2H3,(H,59,72)(H,60,68)(H,61,73)(H,62,69)(H,63,70)(H,64,71)(H,65,76)(H,74,75)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/q-1/t40-,41+,42+,43+,44+,52+/m1/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1376.36 g/mol, XLogP of -2.12, 60 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 163604656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).