methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C46H55N7O4 — CID 129144321

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 129144321) has the molecular formula C46H55N7O4 and a molecular weight of 769.99 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 129144321
• Molecular Formula: C46H55N7O4
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-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(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)c4c3CCC43CCC3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H55N7O4/c1-26(2)23-39(54)52-21-6-9-37(52)42-47-34-16-12-29(25-36(34)49-42)31-14-13-30(32-17-20-46(40(31)32)18-8-19-46)28-11-15-33-35(24-28)50-43(48-33)38-10-7-22-53(38)44(55)41(27(3)4)51-45(56)57-5/h11-16,24-27,37-38,41H,6-10,17-23H2,1-5H3,(H,47,49)(H,48,50)(H,51,56)/t37-,38-,41-/m0/s1
• InChIKey: GSMKSDJSGYYHFI-PCXFPAGCSA-N
• XLogP: 8.89
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 129144321) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-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(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)c4c3CCC43CCC3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is GSMKSDJSGYYHFI-PCXFPAGCSA-N. The full InChI is InChI=1S/C46H55N7O4/c1-26(2)23-39(54)52-21-6-9-37(52)42-47-34-16-12-29(25-36(34)49-42)31-14-13-30(32-17-20-46(40(31)32)18-8-19-46)28-11-15-33-35(24-28)50-43(48-33)38-10-7-22-53(38)44(55)41(27(3)4)51-45(56)57-5/h11-16,24-27,37-38,41H,6-10,17-23H2,1-5H3,(H,47,49)(H,48,50)(H,51,56)/t37-,38-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 769.99 g/mol, XLogP of 8.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129144321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).