2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid

C32H40FN3O8 — CID 140531946

About 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid (PubChem CID 140531946) has the molecular formula C32H40FN3O8 and a molecular weight of 613.68 g/mol. Its IUPAC name is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
• PubChem CID: 140531946
• Molecular Formula: C32H40FN3O8
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.28
• IUPAC Name: 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
• SMILES: CCOc1cc(C(C(=O)O)N(c2cc(F)c3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1OC(C)C
• InChI: InChI=1S/C32H40FN3O8/c1-10-41-26-16-21(11-12-25(26)42-19(2)3)27(28(37)38)35(22-15-20-13-14-34-18-23(20)24(33)17-22)36(29(39)43-31(4,5)6)30(40)44-32(7,8)9/h11-19,27H,10H2,1-9H3,(H,37,38)
• InChIKey: MOBVWCPBTLCPPL-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 127.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?

The IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid (CID 140531946) is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid.

What is the SMILES notation for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?

The canonical SMILES for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid is CCOc1cc(C(C(=O)O)N(c2cc(F)c3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1OC(C)C.

What is the InChIKey of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?

The InChIKey is MOBVWCPBTLCPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O8/c1-10-41-26-16-21(11-12-25(26)42-19(2)3)27(28(37)38)35(22-15-20-13-14-34-18-23(20)24(33)17-22)36(29(39)43-31(4,5)6)30(40)44-32(7,8)9/h11-19,27H,10H2,1-9H3,(H,37,38).

What are the key properties of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid has a molecular weight of 613.68 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 140531946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).