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

C78H90F16N6O8 — CID 175781232

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

(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (PubChem CID 175781232) has the molecular formula C78H90F16N6O8 and a molecular weight of 1543.58 g/mol. Its IUPAC name is (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
• PubChem CID: 175781232
• Molecular Formula: C78H90F16N6O8
• Molecular Weight: 1543.58 g/mol
• Exact Mass: 1542.66
• IUPAC Name: (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)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(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.Cc1cc(C2CC2)cc(C)c1-c1cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCCN(C)C)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C40H47F8N3O4.C38H43F8N3O4/c1-8-55-33(53)19-30(35-36(41)27(17-29(37(35)42)40(46,47)48)34-22(4)15-26(16-23(34)5)24-11-12-24)49-38(54)31(14-21(2)3)51-20-25(10-9-13-50(6)7)28(18-32(51)52)39(43,44)45;1-19(2)12-29(49-18-23(8-7-11-48(5)6)26(16-30(49)50)37(41,42)43)36(53)47-28(17-31(51)52)33-34(39)25(15-27(35(33)40)38(44,45)46)32-20(3)13-24(14-21(32)4)22-9-10-22/h15-18,20-21,24,30-31H,8-14,19H2,1-7H3,(H,49,54);13-16,18-19,22,28-29H,7-12,17H2,1-6H3,(H,47,53)(H,51,52)/t30-,31?;28-,29?/m00/s1
• InChIKey: AAPUVIGWFMGQKP-BTNRIYDISA-N
• XLogP: 17.96
• TPSA: 172.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.58
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (CID 175781232) is (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)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-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The canonical SMILES for (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)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(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.Cc1cc(C2CC2)cc(C)c1-c1cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCCN(C)C)c(C(F)(F)F)cc2=O)c1F.

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

The InChIKey is AAPUVIGWFMGQKP-BTNRIYDISA-N. The full InChI is InChI=1S/C40H47F8N3O4.C38H43F8N3O4/c1-8-55-33(53)19-30(35-36(41)27(17-29(37(35)42)40(46,47)48)34-22(4)15-26(16-23(34)5)24-11-12-24)49-38(54)31(14-21(2)3)51-20-25(10-9-13-50(6)7)28(18-32(51)52)39(43,44)45;1-19(2)12-29(49-18-23(8-7-11-48(5)6)26(16-30(49)50)37(41,42)43)36(53)47-28(17-31(51)52)33-34(39)25(15-27(35(33)40)38(44,45)46)32-20(3)13-24(14-21(32)4)22-9-10-22/h15-18,20-21,24,30-31H,8-14,19H2,1-7H3,(H,49,54);13-16,18-19,22,28-29H,7-12,17H2,1-6H3,(H,47,53)(H,51,52)/t30-,31?;28-,29?/m00/s1.

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

(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 1543.58 g/mol, XLogP of 17.96, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 175781232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).