3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

C30H29N3O6S — CID 59497632

IUPAC3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)n(CCC(=O)O)c(=O)n3Cc2csc3cccc(C)c23)cc1O
InChIInChI=1S/C30H29N3O6S/c1-18-4-3-5-26-28(18)21(17-40-26)16-33-22-8-7-20(15-23(22)32(30(33)38)13-11-27(35)36)29(37)31-12-10-19-6-9-25(39-2)24(34)14-19/h3-9,14-15,17,34H,10-13,16H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyTUTLTRXSUVKFNI-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.54
Rot. Bonds10

About 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 59497632) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID59497632
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Name3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)n(CCC(=O)O)c(=O)n3Cc2csc3cccc(C)c23)cc1O
InChIInChI=1S/C30H29N3O6S/c1-18-4-3-5-26-28(18)21(17-40-26)16-33-22-8-7-20(15-23(22)32(30(33)38)13-11-27(35)36)29(37)31-12-10-19-6-9-25(39-2)24(34)14-19/h3-9,14-15,17,34H,10-13,16H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyTUTLTRXSUVKFNI-UHFFFAOYSA-N
XLogP4.54
TPSA122.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid
CID 59497631
3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497385
2-(3-hydroxy-4-methoxyphenyl)ethylcarbamic acid
CID 174214574
N-[2-(4-aminophenyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79737144
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 22428193
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497444
3-cyano-N-[2-(4-methoxy-3-methylphenyl)ethyl]benzamide
CID 110787410
3-[(4-hydroxy-3-methoxybenzoyl)amino]propanoic acid
CID 68549525
ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
CID 67359317
3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid
CID 117119346
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3-methylbenzamide
CID 17359975

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 59497632) is 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is COc1ccc(CCNC(=O)c2ccc3c(c2)n(CCC(=O)O)c(=O)n3Cc2csc3cccc(C)c23)cc1O.
What is the InChIKey of 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is TUTLTRXSUVKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-18-4-3-5-26-28(18)21(17-40-26)16-33-22-8-7-20(15-23(22)32(30(33)38)13-11-27(35)36)29(37)31-12-10-19-6-9-25(39-2)24(34)14-19/h3-9,14-15,17,34H,10-13,16H2,1-2H3,(H,31,37)(H,35,36).
What are the key properties of 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 559.64 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 59497632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).