[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C42H54N8O5 — CID 69265554

About [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 69265554) has the molecular formula C42H54N8O5 and a molecular weight of 750.95 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 69265554
• Molecular Formula: C42H54N8O5
• Molecular Weight: 750.95 g/mol
• Exact Mass: 750.42
• IUPAC Name: [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC5CCOCC5)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H54N8O5/c1-25(2)36(45-31-17-21-55-22-18-31)40(51)49-19-5-7-34(49)38-43-23-32(46-38)29-13-9-27(10-14-29)28-11-15-30(16-12-28)33-24-44-39(47-33)35-8-6-20-50(35)41(52)37(26(3)4)48-42(53)54/h9-16,23-26,31,34-37,45,48H,5-8,17-22H2,1-4H3,(H,43,46)(H,44,47)(H,53,54)/t34-,35-,36+,37-/m0/s1
• InChIKey: ZDRCTBMKPKJFHO-FBBJYXRJSA-N
• XLogP: 6.55
• TPSA: 168.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.95
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 69265554) is [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC5CCOCC5)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is ZDRCTBMKPKJFHO-FBBJYXRJSA-N. The full InChI is InChI=1S/C42H54N8O5/c1-25(2)36(45-31-17-21-55-22-18-31)40(51)49-19-5-7-34(49)38-43-23-32(46-38)29-13-9-27(10-14-29)28-11-15-30(16-12-28)33-24-44-39(47-33)35-8-6-20-50(35)41(52)37(26(3)4)48-42(53)54/h9-16,23-26,31,34-37,45,48H,5-8,17-22H2,1-4H3,(H,43,46)(H,44,47)(H,53,54)/t34-,35-,36+,37-/m0/s1.

What are the key properties of [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 750.95 g/mol, XLogP of 6.55, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69265554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).