2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid

C32H31N3O4 — CID 22566635

IUPAC2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(CC(C)C)C(=O)O)cc(O)c54)[nH]3)c2)cc1C
InChIInChI=1S/C32H31N3O4/c1-17(2)12-26(32(38)39)34-31(37)24-15-22-10-11-25-29(28(22)27(36)16-24)35-30(33-25)23-7-5-6-20(14-23)21-9-8-18(3)19(4)13-21/h5-11,13-17,26,36H,12H2,1-4H3,(H,33,35)(H,34,37)(H,38,39)
InChIKeyJDOGYUXGSPRATD-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.60
Rot. Bonds7

About 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid

2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 22566635) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid
PubChem CID22566635
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(CC(C)C)C(=O)O)cc(O)c54)[nH]3)c2)cc1C
InChIInChI=1S/C32H31N3O4/c1-17(2)12-26(32(38)39)34-31(37)24-15-22-10-11-25-29(28(22)27(36)16-24)35-30(33-25)23-7-5-6-20(14-23)21-9-8-18(3)19(4)13-21/h5-11,13-17,26,36H,12H2,1-4H3,(H,33,35)(H,34,37)(H,38,39)
InChIKeyJDOGYUXGSPRATD-UHFFFAOYSA-N
XLogP6.60
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22566586
2-[[2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]butanedioic acid
CID 22566600
2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135547968
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid
CID 61154648
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135547900
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid (CID 22566635) is 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid is Cc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(CC(C)C)C(=O)O)cc(O)c54)[nH]3)c2)cc1C.
What is the InChIKey of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is JDOGYUXGSPRATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-17(2)12-26(32(38)39)34-31(37)24-15-22-10-11-25-29(28(22)27(36)16-24)35-30(33-25)23-7-5-6-20(14-23)21-9-8-18(3)19(4)13-21/h5-11,13-17,26,36H,12H2,1-4H3,(H,33,35)(H,34,37)(H,38,39).
What are the key properties of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid?
2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 521.62 g/mol, XLogP of 6.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22566635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).