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

C38H48N8O4 — CID 68606149

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

[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 68606149) has the molecular formula C38H48N8O4 and a molecular weight of 680.85 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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: [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68606149
• Molecular Formula: C38H48N8O4
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.38
• IUPAC Name: [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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)CNCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C38H48N8O4/c1-23(2)19-39-22-33(47)45-17-5-7-31(45)35-40-20-29(42-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-41-36(43-30)32-8-6-18-46(32)37(48)34(24(3)4)44-38(49)50/h9-16,20-21,23-24,31-32,34,39,44H,5-8,17-19,22H2,1-4H3,(H,40,42)(H,41,43)(H,49,50)/t31-,32-,34-/m0/s1
• InChIKey: XRLYERAYKUWEHC-HSRBSRBISA-N
• XLogP: 6.00
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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 [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 68606149) is [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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 [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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 [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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)CNCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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 XRLYERAYKUWEHC-HSRBSRBISA-N. The full InChI is InChI=1S/C38H48N8O4/c1-23(2)19-39-22-33(47)45-17-5-7-31(45)35-40-20-29(42-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-41-36(43-30)32-8-6-18-46(32)37(48)34(24(3)4)44-38(49)50/h9-16,20-21,23-24,31-32,34,39,44H,5-8,17-19,22H2,1-4H3,(H,40,42)(H,41,43)(H,49,50)/t31-,32-,34-/m0/s1.

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

[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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 680.85 g/mol, XLogP of 6.00, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methylpropylamino)acetyl]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 68606149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).