4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid

C41H30N8O9S2 — CID 135488178

IUPAC4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1cccc(-c2nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3[nH]2)c1)Nc1cccc(-c2nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3[nH]2)c1
InChIInChI=1S/C41H30N8O9S2/c50-39(42-27-9-13-31(14-10-27)59(53,54)55)25-7-17-33-35(21-25)48-37(46-33)23-3-1-5-29(19-23)44-41(52)45-30-6-2-4-24(20-30)38-47-34-18-8-26(22-36(34)49-38)40(51)43-28-11-15-32(16-12-28)60(56,57)58/h1-22H,(H,42,50)(H,43,51)(H,46,48)(H,47,49)(H2,44,45,52)(H,53,54,55)(H,56,57,58)
InChIKeyNVUWDHSNNVCXPZ-UHFFFAOYSA-N
MW842.87 g/mol
LogP7.42
Rot. Bonds10

About 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid

4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid (PubChem CID 135488178) has the molecular formula C41H30N8O9S2 and a molecular weight of 842.87 g/mol. Its IUPAC name is 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid
PubChem CID135488178
Molecular FormulaC41H30N8O9S2
Molecular Weight842.87 g/mol
Exact Mass842.16
IUPAC Name4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1cccc(-c2nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3[nH]2)c1)Nc1cccc(-c2nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3[nH]2)c1
InChIInChI=1S/C41H30N8O9S2/c50-39(42-27-9-13-31(14-10-27)59(53,54)55)25-7-17-33-35(21-25)48-37(46-33)23-3-1-5-29(19-23)44-41(52)45-30-6-2-4-24(20-30)38-47-34-18-8-26(22-36(34)49-38)40(51)43-28-11-15-32(16-12-28)60(56,57)58/h1-22H,(H,42,50)(H,43,51)(H,46,48)(H,47,49)(H2,44,45,52)(H,53,54,55)(H,56,57,58)
InChIKeyNVUWDHSNNVCXPZ-UHFFFAOYSA-N
XLogP7.42
TPSA265.43 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.87
LogP ≤ 57.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid (CID 135488178) is 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid is O=C(Nc1cccc(-c2nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3[nH]2)c1)Nc1cccc(-c2nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3[nH]2)c1.
What is the InChIKey of 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid?
The InChIKey is NVUWDHSNNVCXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N8O9S2/c50-39(42-27-9-13-31(14-10-27)59(53,54)55)25-7-17-33-35(21-25)48-37(46-33)23-3-1-5-29(19-23)44-41(52)45-30-6-2-4-24(20-30)38-47-34-18-8-26(22-36(34)49-38)40(51)43-28-11-15-32(16-12-28)60(56,57)58/h1-22H,(H,42,50)(H,43,51)(H,46,48)(H,47,49)(H2,44,45,52)(H,53,54,55)(H,56,57,58).
What are the key properties of 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid?
4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid has a molecular weight of 842.87 g/mol, XLogP of 7.42, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 135488178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).