[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C41H52N8O6 — CID 67146053

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67146053) has the molecular formula C41H52N8O6 and a molecular weight of 752.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67146053
• Molecular Formula: C41H52N8O6
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.40
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@]5(C)CCCN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H52N8O6/c1-24(2)33(46-39(52)55-7)36(50)48-20-8-10-32(48)35-42-22-30(44-35)28-15-11-26(12-16-28)27-13-17-29(18-14-27)31-23-43-38(45-31)41(5)19-9-21-49(41)37(51)34(25(3)4)47(6)40(53)54/h11-18,22-25,32-34H,8-10,19-21H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,53,54)/t32?,33-,34-,41-/m0/s1
• InChIKey: ITOPMYWROSBQOA-CWXDNAHDSA-N
• XLogP: 6.65
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67146053) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

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

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@]5(C)CCCN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is ITOPMYWROSBQOA-CWXDNAHDSA-N. The full InChI is InChI=1S/C41H52N8O6/c1-24(2)33(46-39(52)55-7)36(50)48-20-8-10-32(48)35-42-22-30(44-35)28-15-11-26(12-16-28)27-13-17-29(18-14-27)31-23-43-38(45-31)41(5)19-9-21-49(41)37(51)34(25(3)4)47(6)40(53)54/h11-18,22-25,32-34H,8-10,19-21H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,53,54)/t32?,33-,34-,41-/m0/s1.

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

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 752.92 g/mol, XLogP of 6.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67146053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).