methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C39H49N9O4 — CID 67146455

About methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 67146455) has the molecular formula C39H49N9O4 and a molecular weight of 707.88 g/mol. Its IUPAC name is methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67146455
• Molecular Formula: C39H49N9O4
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.39
• IUPAC Name: methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)N5CCN(C)CC5)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O
• InChI: InChI=1S/C39H49N9O4/c1-25(2)34(45(4)39(51)52)37(49)47-17-5-7-32(47)35-40-23-30(42-35)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-24-41-36(43-31)33-8-6-18-48(33)38(50)46-21-19-44(3)20-22-46/h9-16,23-25,32-34H,5-8,17-22H2,1-4H3,(H,40,42)(H,41,43)(H,51,52)/t32-,33-,34-/m0/s1
• InChIKey: SNHCIYMZQNLCEH-AFEGWXKPSA-N
• XLogP: 5.94
• TPSA: 145.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 67146455) is methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)N5CCN(C)CC5)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O.

What is the InChIKey of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is SNHCIYMZQNLCEH-AFEGWXKPSA-N. The full InChI is InChI=1S/C39H49N9O4/c1-25(2)34(45(4)39(51)52)37(49)47-17-5-7-32(47)35-40-23-30(42-35)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-24-41-36(43-31)33-8-6-18-48(33)38(50)46-21-19-44(3)20-22-46/h9-16,23-25,32-34H,5-8,17-22H2,1-4H3,(H,40,42)(H,41,43)(H,51,52)/t32-,33-,34-/m0/s1.

What are the key properties of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 707.88 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67146455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).