methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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

C49H60N8O5 — CID 118319153

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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 118319153) has the molecular formula C49H60N8O5 and a molecular weight of 841.07 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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: 118319153
• Molecular Formula: C49H60N8O5
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.47
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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: CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3(CCC3)CC4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C49H60N8O5/c1-7-40(58)54-42(27(2)3)46(59)56-23-8-11-38(56)44-51-35-18-14-30(26-37(35)53-44)32-16-15-31(33-19-22-49(41(32)33)20-10-21-49)29-13-17-34-36(25-29)52-45(50-34)39-12-9-24-57(39)47(60)43(28(4)5)55-48(61)62-6/h13-18,25-28,38-39,42-43H,7-12,19-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,58)(H,55,61)/t38-,39-,42-,43-/m0/s1
• InChIKey: KJXOZRLLWURKIJ-PMQUFHDSSA-N
• XLogP: 8.40
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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 118319153) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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 CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3(CCC3)CC4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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 KJXOZRLLWURKIJ-PMQUFHDSSA-N. The full InChI is InChI=1S/C49H60N8O5/c1-7-40(58)54-42(27(2)3)46(59)56-23-8-11-38(56)44-51-35-18-14-30(26-37(35)53-44)32-16-15-31(33-19-22-49(41(32)33)20-10-21-49)29-13-17-34-36(25-29)52-45(50-34)39-12-9-24-57(39)47(60)43(28(4)5)55-48(61)62-6/h13-18,25-28,38-39,42-43H,7-12,19-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,58)(H,55,61)/t38-,39-,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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 841.07 g/mol, XLogP of 8.40, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(2S)-3-methyl-2-(propanoylamino)butanoyl]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 118319153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).