[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid

C38H46N8O6 — CID 90122158

About [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid

[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 90122158) has the molecular formula C38H46N8O6 and a molecular weight of 710.84 g/mol. Its IUPAC name is [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 90122158
• Molecular Formula: C38H46N8O6
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.35
• IUPAC Name: [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid
• SMILES: C[C@@H](CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@H](C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O
• InChI: InChI=1S/C38H46N8O6/c1-23(43(3)37(49)50)19-33(47)45-17-5-7-31(45)35-39-21-29(41-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-22-40-36(42-30)32-8-6-18-46(32)34(48)20-24(2)44(4)38(51)52/h9-16,21-24,31-32H,5-8,17-20H2,1-4H3,(H,39,41)(H,40,42)(H,49,50)(H,51,52)/t23-,24-,31-,32-/m0/s1
• InChIKey: RBFYLURFUNIVKJ-UDRQUUIHSA-N
• XLogP: 6.24
• TPSA: 179.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid (CID 90122158) is [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid is C[C@@H](CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@H](C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O.

What is the InChIKey of [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is RBFYLURFUNIVKJ-UDRQUUIHSA-N. The full InChI is InChI=1S/C38H46N8O6/c1-23(43(3)37(49)50)19-33(47)45-17-5-7-31(45)35-39-21-29(41-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-22-40-36(42-30)32-8-6-18-46(32)34(48)20-24(2)44(4)38(51)52/h9-16,21-24,31-32H,5-8,17-20H2,1-4H3,(H,39,41)(H,40,42)(H,49,50)(H,51,52)/t23-,24-,31-,32-/m0/s1.

What are the key properties of [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 710.84 g/mol, XLogP of 6.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90122158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).