(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

C30H30F5N3O6 — CID 146565594

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (PubChem CID 146565594) has the molecular formula C30H30F5N3O6 and a molecular weight of 623.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
• PubChem CID: 146565594
• Molecular Formula: C30H30F5N3O6
• Molecular Weight: 623.58 g/mol
• Exact Mass: 623.21
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
• SMILES: COc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N[C@H](C)C(F)(F)F)cc2F)C(=O)O)c2c1OCCC2
• InChI: InChI=1S/C30H30F5N3O6/c1-14-10-23(43-4)24(28(40)38(14)3)19-8-7-16(18-6-5-9-44-26(18)19)11-22(29(41)42)37-27(39)25-20(31)12-17(13-21(25)32)36-15(2)30(33,34)35/h7-8,10,12-13,15,22,36H,5-6,9,11H2,1-4H3,(H,37,39)(H,41,42)/t15-,22+/m1/s1
• InChIKey: GATSWXICRHUKCC-QRQCRPRQSA-N
• XLogP: 4.76
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (CID 146565594) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is COc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N[C@H](C)C(F)(F)F)cc2F)C(=O)O)c2c1OCCC2.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?

The InChIKey is GATSWXICRHUKCC-QRQCRPRQSA-N. The full InChI is InChI=1S/C30H30F5N3O6/c1-14-10-23(43-4)24(28(40)38(14)3)19-8-7-16(18-6-5-9-44-26(18)19)11-22(29(41)42)37-27(39)25-20(31)12-17(13-21(25)32)36-15(2)30(33,34)35/h7-8,10,12-13,15,22,36H,5-6,9,11H2,1-4H3,(H,37,39)(H,41,42)/t15-,22+/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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid has a molecular weight of 623.58 g/mol, XLogP of 4.76, 9 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-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is sourced from PubChem (CID 146565594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).