methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C45H51N7O6 — CID 70668523

About methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70668523) has the molecular formula C45H51N7O6 and a molecular weight of 785.95 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 70668523
• Molecular Formula: C45H51N7O6
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.39
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)C(C)C(C)OC)[nH]c6c5)ccc4c3)cc2[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C45H51N7O6/c1-25(26(2)56-4)43(53)51-19-7-9-38(51)41-46-34-17-15-32(23-36(34)48-41)30-13-11-29-22-31(14-12-28(29)21-30)33-16-18-35-37(24-33)49-42(47-35)39-10-8-20-52(39)44(54)40(27(3)57-5)50-45(55)58-6/h11-18,21-27,38-40H,7-10,19-20H2,1-6H3,(H,46,48)(H,47,49)(H,50,55)/t25?,26?,27-,38+,39+,40+/m1/s1
• InChIKey: VTQHCUJNOIJALD-RHVYONJKSA-N
• XLogP: 7.68
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 70668523) is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)C(C)C(C)OC)[nH]c6c5)ccc4c3)cc2[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is VTQHCUJNOIJALD-RHVYONJKSA-N. The full InChI is InChI=1S/C45H51N7O6/c1-25(26(2)56-4)43(53)51-19-7-9-38(51)41-46-34-17-15-32(23-36(34)48-41)30-13-11-29-22-31(14-12-28(29)21-30)33-16-18-35-37(24-33)49-42(47-35)39-10-8-20-52(39)44(54)40(27(3)57-5)50-45(55)58-6/h11-18,21-27,38-40H,7-10,19-20H2,1-6H3,(H,46,48)(H,47,49)(H,50,55)/t25?,26?,27-,38+,39+,40+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 785.95 g/mol, XLogP of 7.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methoxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70668523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).