(2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C57H54F8N12O10 — CID 157475430

About (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

(2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 157475430) has the molecular formula C57H54F8N12O10 and a molecular weight of 1219.12 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• PubChem CID: 157475430
• Molecular Formula: C57H54F8N12O10
• Molecular Weight: 1219.12 g/mol
• Exact Mass: 1218.40
• IUPAC Name: (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• SMILES: CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)O)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C29H28F4N6O5.C28H26F4N6O5/c1-5-22(29(31,32)33)36-17-10-15(2)24(19(30)12-17)25(40)37-20(27(42)44-4)11-16-6-7-23(35-13-16)39-26(41)18-8-9-34-14-21(18)38(3)28(39)43;1-4-21(28(30,31)32)35-16-9-14(2)23(18(29)11-16)24(39)36-19(26(41)42)10-15-5-6-22(34-12-15)38-25(40)17-7-8-33-13-20(17)37(3)27(38)43/h6-10,12-14,20,22,36H,5,11H2,1-4H3,(H,37,40);5-9,11-13,19,21,35H,4,10H2,1-3H3,(H,36,39)(H,41,42)/t20-,22+;19-,21+/m00/s1
• InChIKey: BVNKIFFVLICKQA-RBKUWPRVSA-N
• XLogP: 6.30
• TPSA: 285.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 157475430) is (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

What is the SMILES notation for (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)O)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)OC)c(F)c1)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The InChIKey is BVNKIFFVLICKQA-RBKUWPRVSA-N. The full InChI is InChI=1S/C29H28F4N6O5.C28H26F4N6O5/c1-5-22(29(31,32)33)36-17-10-15(2)24(19(30)12-17)25(40)37-20(27(42)44-4)11-16-6-7-23(35-13-16)39-26(41)18-8-9-34-14-21(18)38(3)28(39)43;1-4-21(28(30,31)32)35-16-9-14(2)23(18(29)11-16)24(39)36-19(26(41)42)10-15-5-6-22(34-12-15)38-25(40)17-7-8-33-13-20(17)37(3)27(38)43/h6-10,12-14,20,22,36H,5,11H2,1-4H3,(H,37,40);5-9,11-13,19,21,35H,4,10H2,1-3H3,(H,36,39)(H,41,42)/t20-,22+;19-,21+/m00/s1.

What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

(2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 1219.12 g/mol, XLogP of 6.30, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 157475430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).