18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C46H87N5O17 — CID 88960098

About 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 88960098) has the molecular formula C46H87N5O17 and a molecular weight of 982.22 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 88960098
• Molecular Formula: C46H87N5O17
• Molecular Weight: 982.22 g/mol
• Exact Mass: 981.61
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: NN[C@@H](CCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C46H87N5O17/c47-51-40(45(58)59)17-15-16-22-49-46(60)68-38-37-67-36-35-66-34-33-65-32-31-64-30-29-63-28-27-62-26-25-61-24-23-48-41(52)21-20-39(44(56)57)50-42(53)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-43(54)55/h39-40,51H,1-38,47H2,(H,48,52)(H,49,60)(H,50,53)(H,54,55)(H,56,57)(H,58,59)/t39-,40-/m0/s1
• InChIKey: VNCDDAZPRVEHPD-ZAQUEYBZSA-N
• XLogP: 3.71
• TPSA: 311.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.22
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 88960098) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is NN[C@@H](CCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

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

The InChIKey is VNCDDAZPRVEHPD-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H87N5O17/c47-51-40(45(58)59)17-15-16-22-49-46(60)68-38-37-67-36-35-66-34-33-65-32-31-64-30-29-63-28-27-62-26-25-61-24-23-48-41(52)21-20-39(44(56)57)50-42(53)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-43(54)55/h39-40,51H,1-38,47H2,(H,48,52)(H,49,60)(H,50,53)(H,54,55)(H,56,57)(H,58,59)/t39-,40-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 982.22 g/mol, XLogP of 3.71, 53 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 88960098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).