methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate

C36H41N9O3 — CID 70650467

About methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate

methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 70650467) has the molecular formula C36H41N9O3 and a molecular weight of 647.78 g/mol. Its IUPAC name is methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 70650467
• Molecular Formula: C36H41N9O3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.33
• IUPAC Name: methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)[C@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)cc3)[nH]2)C1
• InChI: InChI=1S/C36H41N9O3/c1-21(2)32(37)35(46)45-16-15-44(36(47)48-3)20-31(45)34-40-18-29(43-34)23-8-6-22(7-9-23)26-12-10-24-17-25(11-13-27(24)41-26)30-19-39-33(42-30)28-5-4-14-38-28/h6-13,17-19,21,28,31-32,38H,4-5,14-16,20,37H2,1-3H3,(H,39,42)(H,40,43)/t28-,31-,32-/m0/s1
• InChIKey: POQDPUMQBKIFQW-MHDHXZMLSA-N
• XLogP: 5.04
• TPSA: 158.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate (CID 70650467) is methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)[C@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)cc3)[nH]2)C1.

What is the InChIKey of methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

The InChIKey is POQDPUMQBKIFQW-MHDHXZMLSA-N. The full InChI is InChI=1S/C36H41N9O3/c1-21(2)32(37)35(46)45-16-15-44(36(47)48-3)20-31(45)34-40-18-29(43-34)23-8-6-22(7-9-23)26-12-10-24-17-25(11-13-27(24)41-26)30-19-39-33(42-30)28-5-4-14-38-28/h6-13,17-19,21,28,31-32,38H,4-5,14-16,20,37H2,1-3H3,(H,39,42)(H,40,43)/t28-,31-,32-/m0/s1.

What are the key properties of methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 647.78 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70650467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).