3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one

C46H54N8O6 — CID 58348584

About 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one

3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one (PubChem CID 58348584) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one
• PubChem CID: 58348584
• Molecular Formula: C46H54N8O6
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.42
• IUPAC Name: 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N6CCOC6=O)[nH]c5c4)cc3)cc2[nH]1)N1CCOC1=O
• InChI: InChI=1S/C46H54N8O6/c1-25(2)39(51-15-17-59-45(51)57)43(55)53-23-27(5)19-37(53)41-47-33-13-11-31(21-35(33)49-41)29-7-9-30(10-8-29)32-12-14-34-36(22-32)50-42(48-34)38-20-28(6)24-54(38)44(56)40(26(3)4)52-16-18-60-46(52)58/h7-14,21-22,25-28,37-40H,15-20,23-24H2,1-6H3,(H,47,49)(H,48,50)/t27-,28-,37-,38-,39-,40-/m0/s1
• InChIKey: NSLDYMJIWAXODF-JVGMIBGKSA-N
• XLogP: 7.55
• TPSA: 157.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one (CID 58348584) is 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one is CC(C)[C@@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N6CCOC6=O)[nH]c5c4)cc3)cc2[nH]1)N1CCOC1=O.

What is the InChIKey of 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one?

The InChIKey is NSLDYMJIWAXODF-JVGMIBGKSA-N. The full InChI is InChI=1S/C46H54N8O6/c1-25(2)39(51-15-17-59-45(51)57)43(55)53-23-27(5)19-37(53)41-47-33-13-11-31(21-35(33)49-41)29-7-9-30(10-8-29)32-12-14-34-36(22-32)50-42(48-34)38-20-28(6)24-54(38)44(56)40(26(3)4)52-16-18-60-46(52)58/h7-14,21-22,25-28,37-40H,15-20,23-24H2,1-6H3,(H,47,49)(H,48,50)/t27-,28-,37-,38-,39-,40-/m0/s1.

What are the key properties of 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one?

3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 814.99 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58348584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).