(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

C74H92F10N6O8 — CID 175781150

About (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (PubChem CID 175781150) has the molecular formula C74H92F10N6O8 and a molecular weight of 1383.56 g/mol. Its IUPAC name is (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
• PubChem CID: 175781150
• Molecular Formula: C74H92F10N6O8
• Molecular Weight: 1383.56 g/mol
• Exact Mass: 1382.68
• IUPAC Name: (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F.Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCCN(C)C)c(C(F)(F)F)cc3=O)c2F)c(C)c1
• InChI: InChI=1S/C38H48F5N3O4.C36H44F5N3O4/c1-10-50-32(48)19-29(34-35(39)25(7)17-27(36(34)40)33-23(5)15-22(4)16-24(33)6)44-37(49)30(14-21(2)3)46-20-26(12-11-13-45(8)9)28(18-31(46)47)38(41,42)43;1-19(2)12-28(44-18-24(10-9-11-43(7)8)26(16-29(44)45)36(39,40)41)35(48)42-27(17-30(46)47)32-33(37)23(6)15-25(34(32)38)31-21(4)13-20(3)14-22(31)5/h15-18,20-21,29-30H,10-14,19H2,1-9H3,(H,44,49);13-16,18-19,27-28H,9-12,17H2,1-8H3,(H,42,48)(H,46,47)/t29-,30?;27-,28?/m00/s1
• InChIKey: BODYAWHMVVQVAI-ZZOOUUKKSA-N
• XLogP: 15.40
• TPSA: 172.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.56
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The IUPAC name of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (CID 175781150) is (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

What is the SMILES notation for (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The canonical SMILES for (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F.Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCCN(C)C)c(C(F)(F)F)cc3=O)c2F)c(C)c1.

What is the InChIKey of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The InChIKey is BODYAWHMVVQVAI-ZZOOUUKKSA-N. The full InChI is InChI=1S/C38H48F5N3O4.C36H44F5N3O4/c1-10-50-32(48)19-29(34-35(39)25(7)17-27(36(34)40)33-23(5)15-22(4)16-24(33)6)44-37(49)30(14-21(2)3)46-20-26(12-11-13-45(8)9)28(18-31(46)47)38(41,42)43;1-19(2)12-28(44-18-24(10-9-11-43(7)8)26(16-29(44)45)36(39,40)41)35(48)42-27(17-30(46)47)32-33(37)23(6)15-25(34(32)38)31-21(4)13-20(3)14-22(31)5/h15-18,20-21,29-30H,10-14,19H2,1-9H3,(H,44,49);13-16,18-19,27-28H,9-12,17H2,1-8H3,(H,42,48)(H,46,47)/t29-,30?;27-,28?/m00/s1.

What are the key properties of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 1383.56 g/mol, XLogP of 15.40, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 175781150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).