2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid

C32H29N3O6 — CID 22566600

IUPAC2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(CC(=O)O)C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C32H29N3O6/c1-32(2,3)22-10-7-17(8-11-22)18-5-4-6-20(13-18)29-33-23-12-9-19-14-21(15-25(36)27(19)28(23)35-29)30(39)34-24(31(40)41)16-26(37)38/h4-15,24,36H,16H2,1-3H3,(H,33,35)(H,34,39)(H,37,38)(H,40,41)
InChIKeyZRKRSTKIBLYPKF-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.71
Rot. Bonds7

About 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid

2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid (PubChem CID 22566600) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid
PubChem CID22566600
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Name2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(CC(=O)O)C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C32H29N3O6/c1-32(2,3)22-10-7-17(8-11-22)18-5-4-6-20(13-18)29-33-23-12-9-19-14-21(15-25(36)27(19)28(23)35-29)30(39)34-24(31(40)41)16-26(37)38/h4-15,24,36H,16H2,1-3H3,(H,33,35)(H,34,39)(H,37,38)(H,40,41)
InChIKeyZRKRSTKIBLYPKF-UHFFFAOYSA-N
XLogP5.71
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic 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 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid (CID 22566600) is 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid is CC(C)(C)c1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(CC(=O)O)C(=O)O)cc(O)c54)[nH]3)c2)cc1.
What is the InChIKey of 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid?
The InChIKey is ZRKRSTKIBLYPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-32(2,3)22-10-7-17(8-11-22)18-5-4-6-20(13-18)29-33-23-12-9-19-14-21(15-25(36)27(19)28(23)35-29)30(39)34-24(31(40)41)16-26(37)38/h4-15,24,36H,16H2,1-3H3,(H,33,35)(H,34,39)(H,37,38)(H,40,41).
What are the key properties of 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid?
2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid has a molecular weight of 551.60 g/mol, XLogP of 5.71, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 22566600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).