methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate

C28H24BrF5N2O4 — CID 151495637

About methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate

methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate (PubChem CID 151495637) has the molecular formula C28H24BrF5N2O4 and a molecular weight of 627.40 g/mol. Its IUPAC name is methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate
• PubChem CID: 151495637
• Molecular Formula: C28H24BrF5N2O4
• Molecular Weight: 627.40 g/mol
• Exact Mass: 626.08
• IUPAC Name: methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Br)c2c1CCCO2)NC(=O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
• InChI: InChI=1S/C28H24BrF5N2O4/c1-39-27(38)22(12-16-9-10-19(29)24-18(16)8-5-11-40-24)36-26(37)23-20(30)13-17(14-21(23)31)35-25(28(32,33)34)15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,22,25,35H,5,8,11-12H2,1H3,(H,36,37)/t22-,25+/m0/s1
• InChIKey: PPJCDBOJKCWUMI-WIOPSUGQSA-N
• XLogP: 6.28
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.40
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate (CID 151495637) is methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(Br)c2c1CCCO2)NC(=O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate?

The InChIKey is PPJCDBOJKCWUMI-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H24BrF5N2O4/c1-39-27(38)22(12-16-9-10-19(29)24-18(16)8-5-11-40-24)36-26(37)23-20(30)13-17(14-21(23)31)35-25(28(32,33)34)15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,22,25,35H,5,8,11-12H2,1H3,(H,36,37)/t22-,25+/m0/s1.

What are the key properties of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate?

methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate has a molecular weight of 627.40 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 151495637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).