(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid

C59H48F13N9O6 — CID 146614517

About (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146614517) has the molecular formula C59H48F13N9O6 and a molecular weight of 1226.06 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
• PubChem CID: 146614517
• Molecular Formula: C59H48F13N9O6
• Molecular Weight: 1226.06 g/mol
• Exact Mass: 1225.35
• IUPAC Name: (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ncc(C)c(C)n3)c3nc(CC[C@@H](Nc4cc(F)c(C(=O)N[C@@H](Cc5ccc(-c6ncc(C)cc6C(F)(F)F)c6ncccc56)C(=O)O)c(F)c4)C(F)(F)F)ccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C59H48F13N9O6/c1-5-45(58(67,68)69)77-32-20-39(60)47(40(61)21-32)53(82)81-44(56(86)87)19-30-9-13-37(52-75-25-27(3)28(4)76-52)50-35(30)14-10-31(79-50)11-15-46(59(70,71)72)78-33-22-41(62)48(42(63)23-33)54(83)80-43(55(84)85)18-29-8-12-36(49-34(29)7-6-16-73-49)51-38(57(64,65)66)17-26(2)24-74-51/h6-10,12-14,16-17,20-25,43-46,77-78H,5,11,15,18-19H2,1-4H3,(H,80,83)(H,81,82)(H,84,85)(H,86,87)/t43-,44-,45+,46+/m0/s1
• InChIKey: SKLFYFRMQYWJGA-LZCGGXSTSA-N
• XLogP: 12.38
• TPSA: 221.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1226.06
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146614517) is (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ncc(C)c(C)n3)c3nc(CC[C@@H](Nc4cc(F)c(C(=O)N[C@@H](Cc5ccc(-c6ncc(C)cc6C(F)(F)F)c6ncccc56)C(=O)O)c(F)c4)C(F)(F)F)ccc23)C(=O)O)c(F)c1)C(F)(F)F.

What is the InChIKey of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

The InChIKey is SKLFYFRMQYWJGA-LZCGGXSTSA-N. The full InChI is InChI=1S/C59H48F13N9O6/c1-5-45(58(67,68)69)77-32-20-39(60)47(40(61)21-32)53(82)81-44(56(86)87)19-30-9-13-37(52-75-25-27(3)28(4)76-52)50-35(30)14-10-31(79-50)11-15-46(59(70,71)72)78-33-22-41(62)48(42(63)23-33)54(83)80-43(55(84)85)18-29-8-12-36(49-34(29)7-6-16-73-49)51-38(57(64,65)66)17-26(2)24-74-51/h6-10,12-14,16-17,20-25,43-46,77-78H,5,11,15,18-19H2,1-4H3,(H,80,83)(H,81,82)(H,84,85)(H,86,87)/t43-,44-,45+,46+/m0/s1.

What are the key properties of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 1226.06 g/mol, XLogP of 12.38, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).