methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate

C27H32BrN3O5 — CID 87709234

About methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate

methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate (PubChem CID 87709234) has the molecular formula C27H32BrN3O5 and a molecular weight of 558.47 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate
• PubChem CID: 87709234
• Molecular Formula: C27H32BrN3O5
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.15
• IUPAC Name: methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate
• SMILES: COC(=O)C(c1cccc(Br)c1)N(c1ccc2cnccc2c1)N(OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32BrN3O5/c1-26(2,3)35-25(33)31(36-27(4,5)6)30(22-12-11-20-17-29-14-13-18(20)16-22)23(24(32)34-7)19-9-8-10-21(28)15-19/h8-17,23H,1-7H3
• InChIKey: XKFRWQKQKUOGOT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
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 methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate?

The IUPAC name of methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate (CID 87709234) is methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate.

What is the SMILES notation for methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate?

The canonical SMILES for methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate is COC(=O)C(c1cccc(Br)c1)N(c1ccc2cnccc2c1)N(OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate?

The InChIKey is XKFRWQKQKUOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O5/c1-26(2,3)35-25(33)31(36-27(4,5)6)30(22-12-11-20-17-29-14-13-18(20)16-22)23(24(32)34-7)19-9-8-10-21(28)15-19/h8-17,23H,1-7H3.

What are the key properties of methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate?

methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate has a molecular weight of 558.47 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate is sourced from PubChem (CID 87709234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).