(2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one

C38H48N6O4 — CID 68635338

About (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one

(2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 68635338) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 68635338
• Molecular Formula: C38H48N6O4
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.37
• IUPAC Name: (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)[C@@H](O)C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@H](O)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C38H48N6O4/c1-21(2)33(45)37(47)43-23(5)7-17-31(43)35-39-19-29(41-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-20-40-36(42-30)32-18-8-24(6)44(32)38(48)34(46)22(3)4/h9-16,19-24,31-34,45-46H,7-8,17-18H2,1-6H3,(H,39,41)(H,40,42)/t23-,24-,31-,32-,33+,34+/m0/s1
• InChIKey: WANORSOXIJEBBS-VVXXNSFSSA-N
• XLogP: 6.27
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 68635338) is (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](O)C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@H](O)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is WANORSOXIJEBBS-VVXXNSFSSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-21(2)33(45)37(47)43-23(5)7-17-31(43)35-39-19-29(41-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-20-40-36(42-30)32-18-8-24(6)44(32)38(48)34(46)22(3)4/h9-16,19-24,31-34,45-46H,7-8,17-18H2,1-6H3,(H,39,41)(H,40,42)/t23-,24-,31-,32-,33+,34+/m0/s1.

What are the key properties of (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

(2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 652.84 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-1-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 68635338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).