[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C46H46N8O6 — CID 90122219

About [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 90122219) has the molecular formula C46H46N8O6 and a molecular weight of 806.92 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 90122219
• Molecular Formula: C46H46N8O6
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.35
• IUPAC Name: [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H46N8O6/c1-51(45(57)58)39(33-11-5-3-6-12-33)43(55)53-25-9-15-37(53)41-47-27-35(49-41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-48-42(50-36)38-16-10-26-54(38)44(56)40(52(2)46(59)60)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-40H,9-10,15-16,25-26H2,1-2H3,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t37-,38-,39-,40-/m0/s1
• InChIKey: KSQYEVFZVMFWMX-YKKXUYLKSA-N
• XLogP: 8.16
• TPSA: 179.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The IUPAC name of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 90122219) is [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

What is the SMILES notation for [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The canonical SMILES for [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The InChIKey is KSQYEVFZVMFWMX-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H46N8O6/c1-51(45(57)58)39(33-11-5-3-6-12-33)43(55)53-25-9-15-37(53)41-47-27-35(49-41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-48-42(50-36)38-16-10-26-54(38)44(56)40(52(2)46(59)60)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-40H,9-10,15-16,25-26H2,1-2H3,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t37-,38-,39-,40-/m0/s1.

What are the key properties of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 806.92 g/mol, XLogP of 8.16, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 90122219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).