methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

C36H40N8O3 — CID 66847969

About methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 66847969) has the molecular formula C36H40N8O3 and a molecular weight of 632.77 g/mol. Its IUPAC name is methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• PubChem CID: 66847969
• Molecular Formula: C36H40N8O3
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.32
• IUPAC Name: methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4c3)cc2)[nH]1)N(C)C(=O)O
• InChI: InChI=1S/C36H40N8O3/c1-21(2)32(43(3)36(46)47)35(45)44-17-5-7-31(44)34-39-19-29(41-34)23-10-8-22(9-11-23)24-12-14-26-25(18-24)13-15-27(40-26)30-20-38-33(42-30)28-6-4-16-37-28/h8-15,18-21,28,31-32,37H,4-7,16-17H2,1-3H3,(H,38,42)(H,39,41)(H,46,47)/t28-,31-,32-/m0/s1
• InChIKey: QSKCSZRMYBKDGS-MHDHXZMLSA-N
• XLogP: 6.40
• TPSA: 143.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The IUPAC name of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (CID 66847969) is methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The canonical SMILES for methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4c3)cc2)[nH]1)N(C)C(=O)O.

What is the InChIKey of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The InChIKey is QSKCSZRMYBKDGS-MHDHXZMLSA-N. The full InChI is InChI=1S/C36H40N8O3/c1-21(2)32(43(3)36(46)47)35(45)44-17-5-7-31(44)34-39-19-29(41-34)23-10-8-22(9-11-23)24-12-14-26-25(18-24)13-15-27(40-26)30-20-38-33(42-30)28-6-4-16-37-28/h8-15,18-21,28,31-32,37H,4-7,16-17H2,1-3H3,(H,38,42)(H,39,41)(H,46,47)/t28-,31-,32-/m0/s1.

What are the key properties of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 632.77 g/mol, XLogP of 6.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66847969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).