(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid

C28H24F5N5O5 — CID 146615318

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
SMILESC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C28H24F5N5O5/c1-13(28(31,32)33)35-15-10-19(29)22(20(30)11-15)24(39)36-21(26(41)42)9-14-6-7-17(23-16(14)5-4-8-34-23)18-12-37(2)27(43)38(3)25(18)40/h4-8,10-13,21,35H,9H2,1-3H3,(H,36,39)(H,41,42)/t13-,21+/m1/s1
InChIKeyOECSGTMDCDBLPG-ASSNKEHSSA-N
MW605.52 g/mol
LogP3.37
Rot. Bonds8

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid (PubChem CID 146615318) has the molecular formula C28H24F5N5O5 and a molecular weight of 605.52 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
PubChem CID146615318
Molecular FormulaC28H24F5N5O5
Molecular Weight605.52 g/mol
Exact Mass605.17
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
SMILESC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C28H24F5N5O5/c1-13(28(31,32)33)35-15-10-19(29)22(20(30)11-15)24(39)36-21(26(41)42)9-14-6-7-17(23-16(14)5-4-8-34-23)18-12-37(2)27(43)38(3)25(18)40/h4-8,10-13,21,35H,9H2,1-3H3,(H,36,39)(H,41,42)/t13-,21+/m1/s1
InChIKeyOECSGTMDCDBLPG-ASSNKEHSSA-N
XLogP3.37
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-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-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid (CID 146615318) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid is C[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)n(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-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?
The InChIKey is OECSGTMDCDBLPG-ASSNKEHSSA-N. The full InChI is InChI=1S/C28H24F5N5O5/c1-13(28(31,32)33)35-15-10-19(29)22(20(30)11-15)24(39)36-21(26(41)42)9-14-6-7-17(23-16(14)5-4-8-34-23)18-12-37(2)27(43)38(3)25(18)40/h4-8,10-13,21,35H,9H2,1-3H3,(H,36,39)(H,41,42)/t13-,21+/m1/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid has a molecular weight of 605.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).