methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H51N9O8S — CID 66620599

About methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66620599) has the molecular formula C40H51N9O8S and a molecular weight of 817.97 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66620599
• Molecular Formula: C40H51N9O8S
• Molecular Weight: 817.97 g/mol
• Exact Mass: 817.36
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CN(S(C)(=O)=O)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H51N9O8S/c1-23(2)33(45-39(52)56-5)37(50)48-18-8-9-31(48)35-41-19-29(43-35)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-20-42-36(44-30)32-21-47(58(7,54)55)22-49(32)38(51)34(24(3)4)46-40(53)57-6/h10-17,19-20,23-24,31-34H,8-9,18,21-22H2,1-7H3,(H,41,43)(H,42,44)(H,45,52)(H,46,53)
• InChIKey: YABUJIJUIGRUEQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 212.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.97
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66620599) is methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CN(S(C)(=O)=O)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YABUJIJUIGRUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N9O8S/c1-23(2)33(45-39(52)56-5)37(50)48-18-8-9-31(48)35-41-19-29(43-35)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-20-42-36(44-30)32-21-47(58(7,54)55)22-49(32)38(51)34(24(3)4)46-40(53)57-6/h10-17,19-20,23-24,31-34H,8-9,18,21-22H2,1-7H3,(H,41,43)(H,42,44)(H,45,52)(H,46,53).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 817.97 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66620599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).