18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C41H75IN5O13P — CID 88882151

About 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 88882151) has the molecular formula C41H75IN5O13P and a molecular weight of 1003.95 g/mol. Its IUPAC name is 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 88882151
• Molecular Formula: C41H75IN5O13P
• Molecular Weight: 1003.95 g/mol
• Exact Mass: 1003.41
• IUPAC Name: 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](NI)C(=O)P)C(=O)O
• InChI: InChI=1S/C41H75IN5O13P/c42-47-34(41(56)61)17-15-16-22-43-37(50)31-59-29-28-58-26-24-45-38(51)32-60-30-27-57-25-23-44-35(48)21-20-33(40(54)55)46-36(49)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(52)53/h33-34,47H,1-32,61H2,(H,43,50)(H,44,48)(H,45,51)(H,46,49)(H,52,53)(H,54,55)/t33?,34-/m1/s1
• InChIKey: IBVGFAWHLFAZOV-MUADHRSZSA-N
• XLogP: 3.96
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.95
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 88882151) is 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](NI)C(=O)P)C(=O)O.

What is the InChIKey of 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is IBVGFAWHLFAZOV-MUADHRSZSA-N. The full InChI is InChI=1S/C41H75IN5O13P/c42-47-34(41(56)61)17-15-16-22-43-37(50)31-59-29-28-58-26-24-45-38(51)32-60-30-27-57-25-23-44-35(48)21-20-33(40(54)55)46-36(49)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(52)53/h33-34,47H,1-32,61H2,(H,43,50)(H,44,48)(H,45,51)(H,46,49)(H,52,53)(H,54,55)/t33?,34-/m1/s1.

What are the key properties of 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1003.95 g/mol, XLogP of 3.96, 45 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 88882151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).