methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H47N9O6S2 — CID 53241906

About methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53241906) has the molecular formula C40H47N9O6S2 and a molecular weight of 814.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53241906
• Molecular Formula: C40H47N9O6S2
• Molecular Weight: 814.01 g/mol
• Exact Mass: 813.31
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NS(C)(=O)=O)C(C)C)nc6c5s4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C40H47N9O6S2/c1-20(2)30(46-40(52)55-5)38(50)48-17-7-9-28(48)35-41-25-14-12-22-19-23(11-13-24(22)32(25)44-35)37-43-27-16-15-26-33(34(27)56-37)45-36(42-26)29-10-8-18-49(29)39(51)31(21(3)4)47-57(6,53)54/h11-16,19-21,28-31,47H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,45)(H,46,52)/t28-,29-,30-,31-/m0/s1
• InChIKey: RDRBAKPOVAWMHC-ORYMTKCHSA-N
• XLogP: 6.15
• TPSA: 195.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.01
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53241906) is methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NS(C)(=O)=O)C(C)C)nc6c5s4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RDRBAKPOVAWMHC-ORYMTKCHSA-N. The full InChI is InChI=1S/C40H47N9O6S2/c1-20(2)30(46-40(52)55-5)38(50)48-17-7-9-28(48)35-41-25-14-12-22-19-23(11-13-24(22)32(25)44-35)37-43-27-16-15-26-33(34(27)56-37)45-36(42-26)29-10-8-18-49(29)39(51)31(21(3)4)47-57(6,53)54/h11-16,19-21,28-31,47H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,45)(H,46,52)/t28-,29-,30-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 814.01 g/mol, XLogP of 6.15, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53241906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).