(2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid

C29H29FN4O4 — CID 10186142

About (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid

(2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid (PubChem CID 10186142) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid
• PubChem CID: 10186142
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid
• SMILES: Cc1cc2ccc(F)cc2c(Nc2ccc(C[C@H](Nc3c(N4C(C)CCC4C)c(=O)c3=O)C(=O)O)cc2)n1
• InChI: InChI=1S/C29H29FN4O4/c1-15-12-19-8-9-20(30)14-22(19)28(31-15)32-21-10-6-18(7-11-21)13-23(29(37)38)33-24-25(27(36)26(24)35)34-16(2)4-5-17(34)3/h6-12,14,16-17,23,33H,4-5,13H2,1-3H3,(H,31,32)(H,37,38)/t16?,17?,23-/m0/s1
• InChIKey: ZKDVIDSARXEFPN-OCJFHSIUSA-N
• XLogP: 4.51
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid (CID 10186142) is (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid is Cc1cc2ccc(F)cc2c(Nc2ccc(C[C@H](Nc3c(N4C(C)CCC4C)c(=O)c3=O)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?

The InChIKey is ZKDVIDSARXEFPN-OCJFHSIUSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-15-12-19-8-9-20(30)14-22(19)28(31-15)32-21-10-6-18(7-11-21)13-23(29(37)38)33-24-25(27(36)26(24)35)34-16(2)4-5-17(34)3/h6-12,14,16-17,23,33H,4-5,13H2,1-3H3,(H,31,32)(H,37,38)/t16?,17?,23-/m0/s1.

What are the key properties of (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?

(2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid has a molecular weight of 516.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2,5-dimethylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10186142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).