(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

C32H32F8N4O4 — CID 146615425

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3c2CN(C)CC3)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C32H32F8N4O4/c1-5-25(32(38,39)40)41-17-12-22(33)27(23(34)13-17)28(45)42-24(30(47)48)11-16-6-7-19(18-8-9-43(3)14-20(16)18)26-21(31(35,36)37)10-15(2)44(4)29(26)46/h6-7,10,12-13,24-25,41H,5,8-9,11,14H2,1-4H3,(H,42,45)(H,47,48)/t24-,25+/m0/s1
InChIKeyLMYXIJCBFITBBT-LOSJGSFVSA-N
MW688.62 g/mol
LogP5.82
Rot. Bonds9

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 146615425) has the molecular formula C32H32F8N4O4 and a molecular weight of 688.62 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID146615425
Molecular FormulaC32H32F8N4O4
Molecular Weight688.62 g/mol
Exact Mass688.23
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3c2CN(C)CC3)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C32H32F8N4O4/c1-5-25(32(38,39)40)41-17-12-22(33)27(23(34)13-17)28(45)42-24(30(47)48)11-16-6-7-19(18-8-9-43(3)14-20(16)18)26-21(31(35,36)37)10-15(2)44(4)29(26)46/h6-7,10,12-13,24-25,41H,5,8-9,11,14H2,1-4H3,(H,42,45)(H,47,48)/t24-,25+/m0/s1
InChIKeyLMYXIJCBFITBBT-LOSJGSFVSA-N
XLogP5.82
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.62
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 146615425) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3c2CN(C)CC3)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is LMYXIJCBFITBBT-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H32F8N4O4/c1-5-25(32(38,39)40)41-17-12-22(33)27(23(34)13-17)28(45)42-24(30(47)48)11-16-6-7-19(18-8-9-43(3)14-20(16)18)26-21(31(35,36)37)10-15(2)44(4)29(26)46/h6-7,10,12-13,24-25,41H,5,8-9,11,14H2,1-4H3,(H,42,45)(H,47,48)/t24-,25+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 688.62 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 146615425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).