(2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid

C42H69N3O14S — CID 158522686

About (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid (PubChem CID 158522686) has the molecular formula C42H69N3O14S and a molecular weight of 872.09 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid
• PubChem CID: 158522686
• Molecular Formula: C42H69N3O14S
• Molecular Weight: 872.09 g/mol
• Exact Mass: 871.45
• IUPAC Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid
• SMILES: O=Cc1ccc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C42H69N3O14S/c46-32-36-17-15-35(16-18-36)31-45-41(50)34-59-28-26-57-24-22-44-40(49)33-58-27-25-56-23-21-43-39(48)20-19-37(42(51)52)30-38(47)14-12-10-8-6-4-2-1-3-5-7-9-11-13-29-60(53,54)55/h15-18,32,37H,1-14,19-31,33-34H2,(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54,55)/t37-/m1/s1
• InChIKey: HMKGJEAKNSQPDL-DIPNUNPCSA-N
• XLogP: 4.20
• TPSA: 250.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.09
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid (CID 158522686) is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid is O=Cc1ccc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

The InChIKey is HMKGJEAKNSQPDL-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H69N3O14S/c46-32-36-17-15-35(16-18-36)31-45-41(50)34-59-28-26-57-24-22-44-40(49)33-58-27-25-56-23-21-43-39(48)20-19-37(42(51)52)30-38(47)14-12-10-8-6-4-2-1-3-5-7-9-11-13-29-60(53,54)55/h15-18,32,37H,1-14,19-31,33-34H2,(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54,55)/t37-/m1/s1.

What are the key properties of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid has a molecular weight of 872.09 g/mol, XLogP of 4.20, 41 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid is sourced from PubChem (CID 158522686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).