3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid

C39H54N4O13S2 — CID 90969225

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 90969225) has the molecular formula C39H54N4O13S2 and a molecular weight of 851.01 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid
• PubChem CID: 90969225
• Molecular Formula: C39H54N4O13S2
• Molecular Weight: 851.01 g/mol
• Exact Mass: 850.31
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid
• SMILES: CC(NC(=O)OC(C)(C)C)C(NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)OCc3ccccc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C39H54N4O13S2/c1-29(42-38(47)56-39(2,3)4)35(36(44)45)43-58(50,51)34-18-14-32(15-19-34)31-12-16-33(17-13-31)57(48,49)41-21-9-23-53-25-27-54-26-24-52-22-8-20-40-37(46)55-28-30-10-6-5-7-11-30/h5-7,10-19,29,35,41,43H,8-9,20-28H2,1-4H3,(H,40,46)(H,42,47)(H,44,45)
• InChIKey: FZZOLEWOJKQLFS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 233.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.01
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 90969225) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid is CC(NC(=O)OC(C)(C)C)C(NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)OCc3ccccc3)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid?

The InChIKey is FZZOLEWOJKQLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O13S2/c1-29(42-38(47)56-39(2,3)4)35(36(44)45)43-58(50,51)34-18-14-32(15-19-34)31-12-16-33(17-13-31)57(48,49)41-21-9-23-53-25-27-54-26-24-52-22-8-20-40-37(46)55-28-30-10-6-5-7-11-30/h5-7,10-19,29,35,41,43H,8-9,20-28H2,1-4H3,(H,40,46)(H,42,47)(H,44,45).

What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid?

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 851.01 g/mol, XLogP of 4.03, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 90969225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).