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

C41H50ClN7O4S — CID 135146699

IUPAC4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C41H50ClN7O4S/c1-24(2)46(4)23-36(50)49-21-33-35(22-49)54-40(45-33)29-9-6-8-28(25(29)3)30-10-7-11-31(37(30)42)44-39(51)38-43-32-20-48(19-17-34(32)47(38)5)18-16-26-12-14-27(15-13-26)41(52)53/h6-11,24,26-27H,12-23H2,1-5H3,(H,44,51)(H,52,53)
InChIKeyCHDNBZIJEGFXEF-UHFFFAOYSA-N
MW772.42 g/mol
LogP7.25
Rot. Bonds11

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

4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 135146699) has the molecular formula C41H50ClN7O4S and a molecular weight of 772.42 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]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-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID135146699
Molecular FormulaC41H50ClN7O4S
Molecular Weight772.42 g/mol
Exact Mass771.33
IUPAC Name4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C41H50ClN7O4S/c1-24(2)46(4)23-36(50)49-21-33-35(22-49)54-40(45-33)29-9-6-8-28(25(29)3)30-10-7-11-31(37(30)42)44-39(51)38-43-32-20-48(19-17-34(32)47(38)5)18-16-26-12-14-27(15-13-26)41(52)53/h6-11,24,26-27H,12-23H2,1-5H3,(H,44,51)(H,52,53)
InChIKeyCHDNBZIJEGFXEF-UHFFFAOYSA-N
XLogP7.25
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.42
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]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-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (CID 135146699) is 4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]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-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]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-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.
What is the InChIKey of 4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is CHDNBZIJEGFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN7O4S/c1-24(2)46(4)23-36(50)49-21-33-35(22-49)54-40(45-33)29-9-6-8-28(25(29)3)30-10-7-11-31(37(30)42)44-39(51)38-43-32-20-48(19-17-34(32)47(38)5)18-16-26-12-14-27(15-13-26)41(52)53/h6-11,24,26-27H,12-23H2,1-5H3,(H,44,51)(H,52,53).
What are the key properties of 4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]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 772.42 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]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 135146699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).