ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate

C35H39F8N3O4 — CID 156728222

About ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate

ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate (PubChem CID 156728222) has the molecular formula C35H39F8N3O4 and a molecular weight of 717.70 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate
• PubChem CID: 156728222
• Molecular Formula: C35H39F8N3O4
• Molecular Weight: 717.70 g/mol
• Exact Mass: 717.28
• IUPAC Name: ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)ccc(C)c2C)cc(C(F)(F)F)c1F
• InChI: InChI=1S/C35H39F8N3O4/c1-7-50-28(48)15-25(30-31(36)22(13-24(32(30)37)35(41,42)43)29-19(5)9-8-18(4)20(29)6)45-33(49)26(12-17(2)3)46-16-21(10-11-44)23(14-27(46)47)34(38,39)40/h8-9,13-14,16-17,25-26H,7,10-12,15,44H2,1-6H3,(H,45,49)/t25-,26?/m0/s1
• InChIKey: BNMKQYKOYZUVBI-PMCHYTPCSA-N
• XLogP: 7.66
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate (CID 156728222) is ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate.

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

The canonical SMILES for ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)ccc(C)c2C)cc(C(F)(F)F)c1F.

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

The InChIKey is BNMKQYKOYZUVBI-PMCHYTPCSA-N. The full InChI is InChI=1S/C35H39F8N3O4/c1-7-50-28(48)15-25(30-31(36)22(13-24(32(30)37)35(41,42)43)29-19(5)9-8-18(4)20(29)6)45-33(49)26(12-17(2)3)46-16-21(10-11-44)23(14-27(46)47)34(38,39)40/h8-9,13-14,16-17,25-26H,7,10-12,15,44H2,1-6H3,(H,45,49)/t25-,26?/m0/s1.

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

ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate has a molecular weight of 717.70 g/mol, XLogP of 7.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 156728222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).