(2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

C33H29F5N4O6 — CID 146614609

About (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (PubChem CID 146614609) has the molecular formula C33H29F5N4O6 and a molecular weight of 672.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
• PubChem CID: 146614609
• Molecular Formula: C33H29F5N4O6
• Molecular Weight: 672.61 g/mol
• Exact Mass: 672.20
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
• SMILES: Cn1cc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@H](c4ccccc4)C(F)(F)F)cc3F)C(=O)O)c3c2OCCC3)c(=O)n(C)c1=O
• InChI: InChI=1S/C33H29F5N4O6/c1-41-16-22(30(44)42(2)32(41)47)21-11-10-18(20-9-6-12-48-27(20)21)13-25(31(45)46)40-29(43)26-23(34)14-19(15-24(26)35)39-28(33(36,37)38)17-7-4-3-5-8-17/h3-5,7-8,10-11,14-16,25,28,39H,6,9,12-13H2,1-2H3,(H,40,43)(H,45,46)/t25-,28+/m0/s1
• InChIKey: JMXJMPDVYDHPMQ-LBNVMWSVSA-N
• XLogP: 4.50
• TPSA: 131.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (CID 146614609) is (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is Cn1cc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@H](c4ccccc4)C(F)(F)F)cc3F)C(=O)O)c3c2OCCC3)c(=O)n(C)c1=O.

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

The InChIKey is JMXJMPDVYDHPMQ-LBNVMWSVSA-N. The full InChI is InChI=1S/C33H29F5N4O6/c1-41-16-22(30(44)42(2)32(41)47)21-11-10-18(20-9-6-12-48-27(20)21)13-25(31(45)46)40-29(43)26-23(34)14-19(15-24(26)35)39-28(33(36,37)38)17-7-4-3-5-8-17/h3-5,7-8,10-11,14-16,25,28,39H,6,9,12-13H2,1-2H3,(H,40,43)(H,45,46)/t25-,28+/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid has a molecular weight of 672.61 g/mol, XLogP of 4.50, 9 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-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is sourced from PubChem (CID 146614609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).