4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid

C51H51N5O8S2 — CID 155248270

IUPAC4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid
SMILESCCCCC(CC)NS(=O)(=O)c1ccc(N2C(=O)C(C#N)=C(c3ccccc3)/C(=C/C=C3/N(CCCC(=O)Nc4ccc(S(=O)(=O)O)cc4)c4ccc5ccccc5c4C3(C)C)C2=O)cc1
InChIInChI=1S/C51H51N5O8S2/c1-5-7-17-36(6-2)54-65(60,61)39-27-23-38(24-28-39)56-49(58)42(47(43(33-52)50(56)59)35-15-9-8-10-16-35)29-31-45-51(3,4)48-41-18-12-11-14-34(41)20-30-44(48)55(45)32-13-19-46(57)53-37-21-25-40(26-22-37)66(62,63)64/h8-12,14-16,18,20-31,36,54H,5-7,13,17,19,32H2,1-4H3,(H,53,57)(H,62,63,64)/b42-29-,45-31+
InChIKeyDJVZMQHTGAZXQB-CWYZRAEQSA-N
MW926.13 g/mol
LogP9.21
Rot. Bonds16

About 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid

4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid (PubChem CID 155248270) has the molecular formula C51H51N5O8S2 and a molecular weight of 926.13 g/mol. Its IUPAC name is 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid
PubChem CID155248270
Molecular FormulaC51H51N5O8S2
Molecular Weight926.13 g/mol
Exact Mass925.32
IUPAC Name4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid
SMILESCCCCC(CC)NS(=O)(=O)c1ccc(N2C(=O)C(C#N)=C(c3ccccc3)/C(=C/C=C3/N(CCCC(=O)Nc4ccc(S(=O)(=O)O)cc4)c4ccc5ccccc5c4C3(C)C)C2=O)cc1
InChIInChI=1S/C51H51N5O8S2/c1-5-7-17-36(6-2)54-65(60,61)39-27-23-38(24-28-39)56-49(58)42(47(43(33-52)50(56)59)35-15-9-8-10-16-35)29-31-45-51(3,4)48-41-18-12-11-14-34(41)20-30-44(48)55(45)32-13-19-46(57)53-37-21-25-40(26-22-37)66(62,63)64/h8-12,14-16,18,20-31,36,54H,5-7,13,17,19,32H2,1-4H3,(H,53,57)(H,62,63,64)/b42-29-,45-31+
InChIKeyDJVZMQHTGAZXQB-CWYZRAEQSA-N
XLogP9.21
TPSA194.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.13
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 53259770

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid?
The IUPAC name of 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid (CID 155248270) is 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid is CCCCC(CC)NS(=O)(=O)c1ccc(N2C(=O)C(C#N)=C(c3ccccc3)/C(=C/C=C3/N(CCCC(=O)Nc4ccc(S(=O)(=O)O)cc4)c4ccc5ccccc5c4C3(C)C)C2=O)cc1.
What is the InChIKey of 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid?
The InChIKey is DJVZMQHTGAZXQB-CWYZRAEQSA-N. The full InChI is InChI=1S/C51H51N5O8S2/c1-5-7-17-36(6-2)54-65(60,61)39-27-23-38(24-28-39)56-49(58)42(47(43(33-52)50(56)59)35-15-9-8-10-16-35)29-31-45-51(3,4)48-41-18-12-11-14-34(41)20-30-44(48)55(45)32-13-19-46(57)53-37-21-25-40(26-22-37)66(62,63)64/h8-12,14-16,18,20-31,36,54H,5-7,13,17,19,32H2,1-4H3,(H,53,57)(H,62,63,64)/b42-29-,45-31+.
What are the key properties of 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid?
4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid has a molecular weight of 926.13 g/mol, XLogP of 9.21, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid is sourced from PubChem (CID 155248270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).