(2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid

C31H27N3O4 — CID 20760344

IUPAC(2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)N6CCC[C@H]6C(=O)O)cc(O)c54)[nH]3)c2)cc1C
InChIInChI=1S/C31H27N3O4/c1-17-8-9-20(13-18(17)2)19-5-3-6-22(14-19)29-32-24-11-10-21-15-23(16-26(35)27(21)28(24)33-29)30(36)34-12-4-7-25(34)31(37)38/h3,5-6,8-11,13-16,25,35H,4,7,12H2,1-2H3,(H,32,33)(H,37,38)/t25-/m0/s1
InChIKeyGFVJZXBMFOFSQG-VWLOTQADSA-N
MW505.57 g/mol
LogP6.06
Rot. Bonds4

About (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 20760344) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID20760344
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name(2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)N6CCC[C@H]6C(=O)O)cc(O)c54)[nH]3)c2)cc1C
InChIInChI=1S/C31H27N3O4/c1-17-8-9-20(13-18(17)2)19-5-3-6-22(14-19)29-32-24-11-10-21-15-23(16-26(35)27(21)28(24)33-29)30(36)34-12-4-7-25(34)31(37)38/h3,5-6,8-11,13-16,25,35H,4,7,12H2,1-2H3,(H,32,33)(H,37,38)/t25-/m0/s1
InChIKeyGFVJZXBMFOFSQG-VWLOTQADSA-N
XLogP6.06
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid (CID 20760344) is (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid is Cc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)N6CCC[C@H]6C(=O)O)cc(O)c54)[nH]3)c2)cc1C.
What is the InChIKey of (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GFVJZXBMFOFSQG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-17-8-9-20(13-18(17)2)19-5-3-6-22(14-19)29-32-24-11-10-21-15-23(16-26(35)27(21)28(24)33-29)30(36)34-12-4-7-25(34)31(37)38/h3,5-6,8-11,13-16,25,35H,4,7,12H2,1-2H3,(H,32,33)(H,37,38)/t25-/m0/s1.
What are the key properties of (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20760344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).