methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H53N9O6S — CID 76758521

About methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76758521) has the molecular formula C43H53N9O6S and a molecular weight of 824.02 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76758521
• Molecular Formula: C43H53N9O6S
• Molecular Weight: 824.02 g/mol
• Exact Mass: 823.38
• IUPAC Name: methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5(C)CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4scnc34)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H53N9O6S/c1-24(2)32(49-40(55)57-7)36(53)51-19-9-17-42(51,5)38-44-21-30(47-38)27-13-11-26(12-14-27)28-15-16-29(35-34(28)46-23-59-35)31-22-45-39(48-31)43(6)18-10-20-52(43)37(54)33(25(3)4)50-41(56)58-8/h11-16,21-25,32-33H,9-10,17-20H2,1-8H3,(H,44,47)(H,45,48)(H,49,55)(H,50,56)
• InChIKey: OVMAFNQWIQFZIN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.02
LogP ≤ 5	7.18
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-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76758521) is methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5(C)CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4scnc34)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OVMAFNQWIQFZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O6S/c1-24(2)32(49-40(55)57-7)36(53)51-19-9-17-42(51,5)38-44-21-30(47-38)27-13-11-26(12-14-27)28-15-16-29(35-34(28)46-23-59-35)31-22-45-39(48-31)43(6)18-10-20-52(43)37(54)33(25(3)4)50-41(56)58-8/h11-16,21-25,32-33H,9-10,17-20H2,1-8H3,(H,44,47)(H,45,48)(H,49,55)(H,50,56).

What are the key properties of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 824.02 g/mol, XLogP of 7.18, 11 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-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76758521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).