tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid

C48H66N8O6 — CID 67146250

About tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid

tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid (PubChem CID 67146250) has the molecular formula C48H66N8O6 and a molecular weight of 851.11 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid
• PubChem CID: 67146250
• Molecular Formula: C48H66N8O6
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.51
• IUPAC Name: tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid
• SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CN(C(=O)O)C(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H66N8O6/c1-29(2)35(28-56(45(59)60)47(5,6)7)43(57)54-24-12-14-38(54)41-49-26-36(51-41)33-20-16-31(17-21-33)32-18-22-34(23-19-32)37-27-50-42(52-37)39-15-13-25-55(39)44(58)40(30(3)4)53(11)46(61)62-48(8,9)10/h16-23,26-27,29-30,35,38-40H,12-15,24-25,28H2,1-11H3,(H,49,51)(H,50,52)(H,59,60)/t35-,38+,39+,40+/m1/s1
• InChIKey: MEHSBUIMTWRPRJ-ZVARDNOSSA-N
• XLogP: 9.40
• TPSA: 168.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid?

The IUPAC name of tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid (CID 67146250) is tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CN(C(=O)O)C(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid?

The InChIKey is MEHSBUIMTWRPRJ-ZVARDNOSSA-N. The full InChI is InChI=1S/C48H66N8O6/c1-29(2)35(28-56(45(59)60)47(5,6)7)43(57)54-24-12-14-38(54)41-49-26-36(51-41)33-20-16-31(17-21-33)32-18-22-34(23-19-32)37-27-50-42(52-37)39-15-13-25-55(39)44(58)40(30(3)4)53(11)46(61)62-48(8,9)10/h16-23,26-27,29-30,35,38-40H,12-15,24-25,28H2,1-11H3,(H,49,51)(H,50,52)(H,59,60)/t35-,38+,39+,40+/m1/s1.

What are the key properties of tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid?

tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid has a molecular weight of 851.11 g/mol, XLogP of 9.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid is sourced from PubChem (CID 67146250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).