About methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 136503454) has the molecular formula C41H47N9O5S
and a molecular weight of 777.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
Analyze methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 136503454) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-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-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3cc(-c4cc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5s4)[nH]cc3c2n1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XRFQIZQGTXLYMN-ULDMLYOQSA-N. The full InChI is InChI=1S/C41H47N9O5S/c1-20(2)32(43-22(5)51)39(52)49-15-8-10-30(49)38-45-27-14-12-24-18-31(56-36(24)35(27)47-38)28-17-23-11-13-26-34(25(23)19-42-28)46-37(44-26)29-9-7-16-50(29)40(53)33(21(3)4)48-41(54)55-6/h11-14,17-21,29-30,32-33,42H,7-10,15-16H2,1-6H3,(H,43,51)(H,45,47)(H,48,54)/t29-,30-,32-,33-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 777.95 g/mol, XLogP of 6.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 136503454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).