3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid

C38H51N5O12S — CID 139425400

About 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid

3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid (PubChem CID 139425400) has the molecular formula C38H51N5O12S and a molecular weight of 801.92 g/mol. Its IUPAC name is 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid
• PubChem CID: 139425400
• Molecular Formula: C38H51N5O12S
• Molecular Weight: 801.92 g/mol
• Exact Mass: 801.33
• IUPAC Name: 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid
• SMILES: CCCOc1cc(OCCCCN(C)CC(=O)NCCOCCC(=O)O)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C38H51N5O12S/c1-7-15-53-26-19-27(54-16-9-8-14-41(2)25-36(44)39-13-18-52-17-12-37(45)46)21-28(20-26)55-34-24-32-31(42(3)38(47)43(32)4)23-30(34)40-56(48,49)29-10-11-33(50-5)35(22-29)51-6/h10-11,19-24,40H,7-9,12-18,25H2,1-6H3,(H,39,44)(H,45,46)
• InChIKey: PHMNZFUYUJRSTP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 198.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.92
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid (CID 139425400) is 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid is CCCOc1cc(OCCCCN(C)CC(=O)NCCOCCC(=O)O)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid?

The InChIKey is PHMNZFUYUJRSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O12S/c1-7-15-53-26-19-27(54-16-9-8-14-41(2)25-36(44)39-13-18-52-17-12-37(45)46)21-28(20-26)55-34-24-32-31(42(3)38(47)43(32)4)23-30(34)40-56(48,49)29-10-11-33(50-5)35(22-29)51-6/h10-11,19-24,40H,7-9,12-18,25H2,1-6H3,(H,39,44)(H,45,46).

What are the key properties of 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid?

3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid has a molecular weight of 801.92 g/mol, XLogP of 3.97, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 139425400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).