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

C34H31F5N6O5 — CID 146567227

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4cc(N(C)C)ccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H31F5N6O5/c1-5-27(34(37,38)39)41-18-14-22(35)28(23(36)15-18)30(46)42-24(32(48)49)13-17-8-10-26(29-20(17)7-6-12-40-29)45-31(47)21-16-19(43(2)3)9-11-25(21)44(4)33(45)50/h6-12,14-16,24,27,41H,5,13H2,1-4H3,(H,42,46)(H,48,49)/t24-,27+/m0/s1
InChIKeyCFDISWCONVQUOP-RPLLCQBOSA-N
MW698.65 g/mol
LogP4.76
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-2,4-dioxoquinazolin-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-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid (PubChem CID 146567227) has the molecular formula C34H31F5N6O5 and a molecular weight of 698.65 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-2,4-dioxoquinazolin-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-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid
PubChem CID146567227
Molecular FormulaC34H31F5N6O5
Molecular Weight698.65 g/mol
Exact Mass698.23
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4cc(N(C)C)ccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H31F5N6O5/c1-5-27(34(37,38)39)41-18-14-22(35)28(23(36)15-18)30(46)42-24(32(48)49)13-17-8-10-26(29-20(17)7-6-12-40-29)45-31(47)21-16-19(43(2)3)9-11-25(21)44(4)33(45)50/h6-12,14-16,24,27,41H,5,13H2,1-4H3,(H,42,46)(H,48,49)/t24-,27+/m0/s1
InChIKeyCFDISWCONVQUOP-RPLLCQBOSA-N
XLogP4.76
TPSA138.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-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-2,4-dioxoquinazolin-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-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid (CID 146567227) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-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-2,4-dioxoquinazolin-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-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)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-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid?
The InChIKey is CFDISWCONVQUOP-RPLLCQBOSA-N. The full InChI is InChI=1S/C34H31F5N6O5/c1-5-27(34(37,38)39)41-18-14-22(35)28(23(36)15-18)30(46)42-24(32(48)49)13-17-8-10-26(29-20(17)7-6-12-40-29)45-31(47)21-16-19(43(2)3)9-11-25(21)44(4)33(45)50/h6-12,14-16,24,27,41H,5,13H2,1-4H3,(H,42,46)(H,48,49)/t24-,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-2,4-dioxoquinazolin-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-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid has a molecular weight of 698.65 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).