4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

C40H48ClN7O4S — CID 135146803

IUPAC4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4)c3C)sc2C1
InChIInChI=1S/C40H48ClN7O4S/c1-5-44(3)24-36(49)47-22-33-35(23-47)53-38(43-33)31-11-7-10-30(25(31)2)28-8-6-9-29(20-28)48(41)39(50)37-42-32-21-46(19-17-34(32)45(37)4)18-16-26-12-14-27(15-13-26)40(51)52/h6-11,20,26-27H,5,12-19,21-24H2,1-4H3,(H,51,52)
InChIKeyDZXIAFSKJBJCPD-UHFFFAOYSA-N
MW758.39 g/mol
LogP6.75
Rot. Bonds11

About 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 135146803) has the molecular formula C40H48ClN7O4S and a molecular weight of 758.39 g/mol. Its IUPAC name is 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID135146803
Molecular FormulaC40H48ClN7O4S
Molecular Weight758.39 g/mol
Exact Mass757.32
IUPAC Name4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4)c3C)sc2C1
InChIInChI=1S/C40H48ClN7O4S/c1-5-44(3)24-36(49)47-22-33-35(23-47)53-38(43-33)31-11-7-10-30(25(31)2)28-8-6-9-29(20-28)48(41)39(50)37-42-32-21-46(19-17-34(32)45(37)4)18-16-26-12-14-27(15-13-26)40(51)52/h6-11,20,26-27H,5,12-19,21-24H2,1-4H3,(H,51,52)
InChIKeyDZXIAFSKJBJCPD-UHFFFAOYSA-N
XLogP6.75
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.39
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic 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-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (CID 135146803) is 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is CCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4)c3C)sc2C1.
What is the InChIKey of 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is DZXIAFSKJBJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN7O4S/c1-5-44(3)24-36(49)47-22-33-35(23-47)53-38(43-33)31-11-7-10-30(25(31)2)28-8-6-9-29(20-28)48(41)39(50)37-42-32-21-46(19-17-34(32)45(37)4)18-16-26-12-14-27(15-13-26)40(51)52/h6-11,20,26-27H,5,12-19,21-24H2,1-4H3,(H,51,52).
What are the key properties of 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 758.39 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[chloro-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135146803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).