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

C44H46N8O6 — CID 67003929

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

[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 67003929) has the molecular formula C44H46N8O6 and a molecular weight of 782.90 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 67003929
• Molecular Formula: C44H46N8O6
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.35
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-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(C=Cc2ccc(C=Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C(=O)O)[nH]3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H46N8O6/c1-49(43(55)56)37(31-11-5-3-6-12-31)41(53)51-25-9-15-35(51)39-45-27-33(47-39)23-21-29-17-19-30(20-18-29)22-24-34-28-46-40(48-34)36-16-10-26-52(36)42(54)38(50(2)44(57)58)32-13-7-4-8-14-32/h3-8,11-14,17-24,27-28,35-38H,9-10,15-16,25-26H2,1-2H3,(H,45,47)(H,46,48)(H,55,56)(H,57,58)/t35-,36-,37+,38+/m0/s1
• InChIKey: HPFPMBHHRPLWCW-CDBYGCFJSA-N
• XLogP: 7.50
• TPSA: 179.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 67003929) is [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

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

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-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(C=Cc2ccc(C=Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C(=O)O)[nH]3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is HPFPMBHHRPLWCW-CDBYGCFJSA-N. The full InChI is InChI=1S/C44H46N8O6/c1-49(43(55)56)37(31-11-5-3-6-12-31)41(53)51-25-9-15-35(51)39-45-27-33(47-39)23-21-29-17-19-30(20-18-29)22-24-34-28-46-40(48-34)36-16-10-26-52(36)42(54)38(50(2)44(57)58)32-13-7-4-8-14-32/h3-8,11-14,17-24,27-28,35-38H,9-10,15-16,25-26H2,1-2H3,(H,45,47)(H,46,48)(H,55,56)(H,57,58)/t35-,36-,37+,38+/m0/s1.

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

[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 782.90 g/mol, XLogP of 7.50, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 67003929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).