3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C35H33N3O6S — CID 21043146

IUPAC3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2ccc(-c3cccc(Nc4c(NCc5ccccc5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C35H33N3O6S/c1-21-16-22(2)34(23(3)17-21)45(43,44)38-29(35(41)42)18-24-12-14-26(15-13-24)27-10-7-11-28(19-27)37-31-30(32(39)33(31)40)36-20-25-8-5-4-6-9-25/h4-17,19,29,36-38H,18,20H2,1-3H3,(H,41,42)
InChIKeyJMDHBQUXJDLQSP-UHFFFAOYSA-N
MW623.73 g/mol
LogP5.20
Rot. Bonds12

About 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 21043146) has the molecular formula C35H33N3O6S and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID21043146
Molecular FormulaC35H33N3O6S
Molecular Weight623.73 g/mol
Exact Mass623.21
IUPAC Name3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2ccc(-c3cccc(Nc4c(NCc5ccccc5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C35H33N3O6S/c1-21-16-22(2)34(23(3)17-21)45(43,44)38-29(35(41)42)18-24-12-14-26(15-13-24)27-10-7-11-28(19-27)37-31-30(32(39)33(31)40)36-20-25-8-5-4-6-9-25/h4-17,19,29,36-38H,18,20H2,1-3H3,(H,41,42)
InChIKeyJMDHBQUXJDLQSP-UHFFFAOYSA-N
XLogP5.20
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 21043146) is 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(Cc2ccc(-c3cccc(Nc4c(NCc5ccccc5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is JMDHBQUXJDLQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6S/c1-21-16-22(2)34(23(3)17-21)45(43,44)38-29(35(41)42)18-24-12-14-26(15-13-24)27-10-7-11-28(19-27)37-31-30(32(39)33(31)40)36-20-25-8-5-4-6-9-25/h4-17,19,29,36-38H,18,20H2,1-3H3,(H,41,42).
What are the key properties of 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 623.73 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 21043146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).