4-[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 135146700

About 4-[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-[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 135146700) has the molecular formula C41H50ClN7O4S and a molecular weight of 772.42 g/mol. Its IUPAC name is 4-[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 Name: 4-[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: 135146700
• Molecular Formula: C41H50ClN7O4S
• Molecular Weight: 772.42 g/mol
• Exact Mass: 771.33
• IUPAC Name: 4-[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
• SMILES: Cc1c(-c2cccc(N(Cl)C(=O)c3nc4c(n3C)CCN(CCC3CCC(C(=O)O)CC3)C4)c2)cccc1-c1nc2c(s1)CN(C(=O)CN(C)C(C)C)C2
• InChI: InChI=1S/C41H50ClN7O4S/c1-25(2)45(4)24-37(50)48-22-34-36(23-48)54-39(44-34)32-11-7-10-31(26(32)3)29-8-6-9-30(20-29)49(42)40(51)38-43-33-21-47(19-17-35(33)46(38)5)18-16-27-12-14-28(15-13-27)41(52)53/h6-11,20,25,27-28H,12-19,21-24H2,1-5H3,(H,52,53)
• InChIKey: MNVKPKWYVMSTQQ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.42
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[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-[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 135146700) is 4-[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-[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-[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(-c2cccc(N(Cl)C(=O)c3nc4c(n3C)CCN(CCC3CCC(C(=O)O)CC3)C4)c2)cccc1-c1nc2c(s1)CN(C(=O)CN(C)C(C)C)C2.

What is the InChIKey of 4-[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 MNVKPKWYVMSTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN7O4S/c1-25(2)45(4)24-37(50)48-22-34-36(23-48)54-39(44-34)32-11-7-10-31(26(32)3)29-8-6-9-30(20-29)49(42)40(51)38-43-33-21-47(19-17-35(33)46(38)5)18-16-27-12-14-28(15-13-27)41(52)53/h6-11,20,25,27-28H,12-19,21-24H2,1-5H3,(H,52,53).

What are the key properties of 4-[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-[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 7.14, 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-[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 135146700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).