1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid

C35H38ClN7O5 — CID 135146565

About 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135146565) has the molecular formula C35H38ClN7O5 and a molecular weight of 672.19 g/mol. Its IUPAC name is 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 135146565
• Molecular Formula: C35H38ClN7O5
• Molecular Weight: 672.19 g/mol
• Exact Mass: 671.26
• IUPAC Name: 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3c(o2)CN(C(=O)CN2CCC(C)(C(=O)O)C2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
• InChI: InChI=1S/C35H38ClN7O5/c1-20-21(23-9-6-10-24(30(23)36)38-32(45)31-37-25-15-40(3)13-11-27(25)41(31)4)7-5-8-22(20)33-39-26-16-43(17-28(26)48-33)29(44)18-42-14-12-35(2,19-42)34(46)47/h5-10H,11-19H2,1-4H3,(H,38,45)(H,46,47)
• InChIKey: UIIVEHLZMRTAMK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.19
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135146565) is 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(o2)CN(C(=O)CN2CCC(C)(C(=O)O)C2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl.

What is the InChIKey of 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?

The InChIKey is UIIVEHLZMRTAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN7O5/c1-20-21(23-9-6-10-24(30(23)36)38-32(45)31-37-25-15-40(3)13-11-27(25)41(31)4)7-5-8-22(20)33-39-26-16-43(17-28(26)48-33)29(44)18-42-14-12-35(2,19-42)34(46)47/h5-10H,11-19H2,1-4H3,(H,38,45)(H,46,47).

What are the key properties of 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?

1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 672.19 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).