[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C48H59F3N6O6 — CID 67405751

About [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67405751) has the molecular formula C48H59F3N6O6 and a molecular weight of 873.03 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67405751
• Molecular Formula: C48H59F3N6O6
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.44
• IUPAC Name: [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(F)(F)F)c2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C48H59F3N6O6/c1-46(2,3)40(55(7)45(62)63)42(59)53-36(27-32-19-21-34(22-20-32)37-18-11-12-23-52-37)29-39(58)38(28-31-14-9-8-10-15-31)54-43(60)41(47(4,5)6)57-25-24-56(44(57)61)30-33-16-13-17-35(26-33)48(49,50)51/h8-23,26,36,38-41,58H,24-25,27-30H2,1-7H3,(H,53,59)(H,54,60)(H,62,63)/t36-,38-,39-,40+,41+/m0/s1
• InChIKey: WLLCRBAONSUISZ-KMHPXQNHSA-N
• XLogP: 7.65
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67405751) is [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(F)(F)F)c2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is WLLCRBAONSUISZ-KMHPXQNHSA-N. The full InChI is InChI=1S/C48H59F3N6O6/c1-46(2,3)40(55(7)45(62)63)42(59)53-36(27-32-19-21-34(22-20-32)37-18-11-12-23-52-37)29-39(58)38(28-31-14-9-8-10-15-31)54-43(60)41(47(4,5)6)57-25-24-56(44(57)61)30-33-16-13-17-35(26-33)48(49,50)51/h8-23,26,36,38-41,58H,24-25,27-30H2,1-7H3,(H,53,59)(H,54,60)(H,62,63)/t36-,38-,39-,40+,41+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 873.03 g/mol, XLogP of 7.65, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67405751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).