methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C43H48N8O6 — CID 67463553

About methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67463553) has the molecular formula C43H48N8O6 and a molecular weight of 772.91 g/mol. Its IUPAC name is methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 67463553
• Molecular Formula: C43H48N8O6
• Molecular Weight: 772.91 g/mol
• Exact Mass: 772.37
• IUPAC Name: methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: CN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNC(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H48N8O6/c1-43(2,3)57-41(54)46-26-36(52)50-22-8-12-34(50)38-44-24-32(47-38)29-18-14-27(15-19-29)28-16-20-30(21-17-28)33-25-45-39(48-33)35-13-9-23-51(35)40(53)37(49(4)42(55)56)31-10-6-5-7-11-31/h5-7,10-11,14-21,24-25,34-35,37H,8-9,12-13,22-23,26H2,1-4H3,(H,44,47)(H,45,48)(H,46,54)(H,55,56)/t34-,35-,37+/m0/s1
• InChIKey: KXIJOEONTYEOOD-VUNSNMIUSA-N
• XLogP: 7.34
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.91
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67463553) is methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNC(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is KXIJOEONTYEOOD-VUNSNMIUSA-N. The full InChI is InChI=1S/C43H48N8O6/c1-43(2,3)57-41(54)46-26-36(52)50-22-8-12-34(50)38-44-24-32(47-38)29-18-14-27(15-19-29)28-16-20-30(21-17-28)33-25-45-39(48-33)35-13-9-23-51(35)40(53)37(49(4)42(55)56)31-10-6-5-7-11-31/h5-7,10-11,14-21,24-25,34-35,37H,8-9,12-13,22-23,26H2,1-4H3,(H,44,47)(H,45,48)(H,46,54)(H,55,56)/t34-,35-,37+/m0/s1.

What are the key properties of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 772.91 g/mol, XLogP of 7.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67463553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).