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

C30H28F5N5O5 — CID 146567306

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid (PubChem CID 146567306) has the molecular formula C30H28F5N5O5 and a molecular weight of 633.57 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
• PubChem CID: 146567306
• Molecular Formula: C30H28F5N5O5
• Molecular Weight: 633.57 g/mol
• Exact Mass: 633.20
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C30H28F5N5O5/c1-5-22(30(33,34)35)37-16-12-19(31)24(20(32)13-16)26(41)38-21(28(43)44)11-15-8-9-18(25-17(15)7-6-10-36-25)23-14(2)39(3)29(45)40(4)27(23)42/h6-10,12-13,21-22,37H,5,11H2,1-4H3,(H,38,41)(H,43,44)/t21-,22+/m0/s1
• InChIKey: LYFODGRBQPIQRL-FCHUYYIVSA-N
• XLogP: 4.06
• TPSA: 135.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	4.06
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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid (CID 146567306) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(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-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?

The InChIKey is LYFODGRBQPIQRL-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H28F5N5O5/c1-5-22(30(33,34)35)37-16-12-19(31)24(20(32)13-16)26(41)38-21(28(43)44)11-15-8-9-18(25-17(15)7-6-10-36-25)23-14(2)39(3)29(45)40(4)27(23)42/h6-10,12-13,21-22,37H,5,11H2,1-4H3,(H,38,41)(H,43,44)/t21-,22+/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid has a molecular weight of 633.57 g/mol, XLogP of 4.06, 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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).