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

C48H50N8O7 — CID 67545815

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

[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 67545815) has the molecular formula C48H50N8O7 and a molecular weight of 850.98 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 67545815
• Molecular Formula: C48H50N8O7
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.38
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]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(COCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H50N8O7/c1-53(47(59)60)41(35-11-5-3-6-12-35)45(57)55-25-9-15-39(55)43-49-27-37(51-43)33-21-17-31(18-22-33)29-63-30-32-19-23-34(24-20-32)38-28-50-44(52-38)40-16-10-26-56(40)46(58)42(54(2)48(61)62)36-13-7-4-8-14-36/h3-8,11-14,17-24,27-28,39-42H,9-10,15-16,25-26,29-30H2,1-2H3,(H,49,51)(H,50,52)(H,59,60)(H,61,62)/t39-,40-,41+,42+/m0/s1
• InChIKey: MUCYJJHKDUEPIE-ATUXXYJQSA-N
• XLogP: 8.21
• TPSA: 188.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 67545815) is [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

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

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]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(COCc3ccc(-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 [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The InChIKey is MUCYJJHKDUEPIE-ATUXXYJQSA-N. The full InChI is InChI=1S/C48H50N8O7/c1-53(47(59)60)41(35-11-5-3-6-12-35)45(57)55-25-9-15-39(55)43-49-27-37(51-43)33-21-17-31(18-22-33)29-63-30-32-19-23-34(24-20-32)38-28-50-44(52-38)40-16-10-26-56(40)46(58)42(54(2)48(61)62)36-13-7-4-8-14-36/h3-8,11-14,17-24,27-28,39-42H,9-10,15-16,25-26,29-30H2,1-2H3,(H,49,51)(H,50,52)(H,59,60)(H,61,62)/t39-,40-,41+,42+/m0/s1.

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

[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 850.98 g/mol, XLogP of 8.21, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 67545815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).