22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid

C37H70N4O10S — CID 169324177

About 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid

22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid (PubChem CID 169324177) has the molecular formula C37H70N4O10S and a molecular weight of 763.05 g/mol. Its IUPAC name is 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid.

Molecular Properties

• Compound Name: 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid
• PubChem CID: 169324177
• Molecular Formula: C37H70N4O10S
• Molecular Weight: 763.05 g/mol
• Exact Mass: 762.48
• IUPAC Name: 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid
• SMILES: NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C37H70N4O10S/c38-37(47)32(31-52)41-35(44)30-51-28-26-49-24-22-40-34(43)29-50-27-25-48-23-21-39-33(42)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-36(45)46/h32,52H,1-31H2,(H2,38,47)(H,39,42)(H,40,43)(H,41,44)(H,45,46)/t32-/m0/s1
• InChIKey: ULTULFVNJRCFHX-YTTGMZPUSA-N
• XLogP: 4.07
• TPSA: 204.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.05
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid?

The IUPAC name of 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid (CID 169324177) is 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid.

What is the SMILES notation for 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid?

The canonical SMILES for 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid is NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid?

The InChIKey is ULTULFVNJRCFHX-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H70N4O10S/c38-37(47)32(31-52)41-35(44)30-51-28-26-49-24-22-40-34(43)29-50-27-25-48-23-21-39-33(42)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-36(45)46/h32,52H,1-31H2,(H2,38,47)(H,39,42)(H,40,43)(H,41,44)(H,45,46)/t32-/m0/s1.

What are the key properties of 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid?

22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid has a molecular weight of 763.05 g/mol, XLogP of 4.07, 40 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid is sourced from PubChem (CID 169324177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).