2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid

C28H32FN3O6 — CID 69109603

About 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid (PubChem CID 69109603) has the molecular formula C28H32FN3O6 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid
• PubChem CID: 69109603
• Molecular Formula: C28H32FN3O6
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.23
• IUPAC Name: 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid
• SMILES: Cc1ccc(F)c(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H32FN3O6/c1-17-8-11-22(29)21(14-17)23(24(33)34)31(20-10-9-19-16-30-13-12-18(19)15-20)32(25(35)37-27(2,3)4)26(36)38-28(5,6)7/h8-16,23H,1-7H3,(H,33,34)
• InChIKey: YKFJOBZHNCQOEX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid?

The IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid (CID 69109603) is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid.

What is the SMILES notation for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid?

The canonical SMILES for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid is Cc1ccc(F)c(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid?

The InChIKey is YKFJOBZHNCQOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O6/c1-17-8-11-22(29)21(14-17)23(24(33)34)31(20-10-9-19-16-30-13-12-18(19)15-20)32(25(35)37-27(2,3)4)26(36)38-28(5,6)7/h8-16,23H,1-7H3,(H,33,34).

What are the key properties of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid?

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid has a molecular weight of 525.58 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid is sourced from PubChem (CID 69109603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).