(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid

C36H31F8N5O4 — CID 146566862

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4cc(N(C)C)ccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C36H31F8N5O4/c1-5-27(35(39,40)41)46-18-14-23(37)29(24(38)15-18)32(50)47-25(34(52)53)13-17-8-10-21(31-20(17)7-6-12-45-31)28-30(36(42,43)44)22-16-19(48(2)3)9-11-26(22)49(4)33(28)51/h6-12,14-16,25,27,46H,5,13H2,1-4H3,(H,47,50)(H,52,53)/t25-,27+/m0/s1
InChIKeyWMYSMBKBTXOIII-AHKZPQOWSA-N
MW749.66 g/mol
LogP7.30
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid (PubChem CID 146566862) has the molecular formula C36H31F8N5O4 and a molecular weight of 749.66 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
PubChem CID146566862
Molecular FormulaC36H31F8N5O4
Molecular Weight749.66 g/mol
Exact Mass749.22
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4cc(N(C)C)ccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C36H31F8N5O4/c1-5-27(35(39,40)41)46-18-14-23(37)29(24(38)15-18)32(50)47-25(34(52)53)13-17-8-10-21(31-20(17)7-6-12-45-31)28-30(36(42,43)44)22-16-19(48(2)3)9-11-26(22)49(4)33(28)51/h6-12,14-16,25,27,46H,5,13H2,1-4H3,(H,47,50)(H,52,53)/t25-,27+/m0/s1
InChIKeyWMYSMBKBTXOIII-AHKZPQOWSA-N
XLogP7.30
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.66
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-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-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid (CID 146566862) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-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-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4cc(N(C)C)ccc4n(C)c3=O)c3ncccc23)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-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid?
The InChIKey is WMYSMBKBTXOIII-AHKZPQOWSA-N. The full InChI is InChI=1S/C36H31F8N5O4/c1-5-27(35(39,40)41)46-18-14-23(37)29(24(38)15-18)32(50)47-25(34(52)53)13-17-8-10-21(31-20(17)7-6-12-45-31)28-30(36(42,43)44)22-16-19(48(2)3)9-11-26(22)49(4)33(28)51/h6-12,14-16,25,27,46H,5,13H2,1-4H3,(H,47,50)(H,52,53)/t25-,27+/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-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid has a molecular weight of 749.66 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[8-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).