[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C38H40N8O4 — CID 67146024

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 67146024) has the molecular formula C38H40N8O4 and a molecular weight of 672.79 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 67146024
• Molecular Formula: C38H40N8O4
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.32
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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)CN)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C38H40N8O4/c1-44(38(49)50)34(28-7-3-2-4-8-28)37(48)46-20-6-10-32(46)36-41-23-30(43-36)27-17-13-25(14-18-27)24-11-15-26(16-12-24)29-22-40-35(42-29)31-9-5-19-45(31)33(47)21-39/h2-4,7-8,11-18,22-23,31-32,34H,5-6,9-10,19-21,39H2,1H3,(H,40,42)(H,41,43)(H,49,50)/t31-,32-,34+/m0/s1
• InChIKey: GRIBOXSDSHHAGG-VDCPHJTRSA-N
• XLogP: 5.77
• TPSA: 164.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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 [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 67146024) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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 [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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 [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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)CN)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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 GRIBOXSDSHHAGG-VDCPHJTRSA-N. The full InChI is InChI=1S/C38H40N8O4/c1-44(38(49)50)34(28-7-3-2-4-8-28)37(48)46-20-6-10-32(46)36-41-23-30(43-36)27-17-13-25(14-18-27)24-11-15-26(16-12-24)29-22-40-35(42-29)31-9-5-19-45(31)33(47)21-39/h2-4,7-8,11-18,22-23,31-32,34H,5-6,9-10,19-21,39H2,1H3,(H,40,42)(H,41,43)(H,49,50)/t31-,32-,34+/m0/s1.

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

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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 672.79 g/mol, XLogP of 5.77, 9 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-[4-[4-[2-[(2S)-1-(2-aminoacetyl)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 67146024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).