(2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate

C21H23ClF3N3O6 — CID 87678944

About (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate

(2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate (PubChem CID 87678944) has the molecular formula C21H23ClF3N3O6 and a molecular weight of 505.88 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate
• PubChem CID: 87678944
• Molecular Formula: C21H23ClF3N3O6
• Molecular Weight: 505.88 g/mol
• Exact Mass: 505.12
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate
• SMILES: CC(C)Oc1ccc2c(O)c(C(=O)N[C@H](CCCCN)C(=O)OC(=O)C(F)(F)F)nc(Cl)c2c1
• InChI: InChI=1S/C21H23ClF3N3O6/c1-10(2)33-11-6-7-12-13(9-11)17(22)28-15(16(12)29)18(30)27-14(5-3-4-8-26)19(31)34-20(32)21(23,24)25/h6-7,9-10,14,29H,3-5,8,26H2,1-2H3,(H,27,30)/t14-/m1/s1
• InChIKey: HOIYUAOGBANDPG-CQSZACIVSA-N
• XLogP: 3.24
• TPSA: 140.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.88
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate (CID 87678944) is (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate is CC(C)Oc1ccc2c(O)c(C(=O)N[C@H](CCCCN)C(=O)OC(=O)C(F)(F)F)nc(Cl)c2c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate?

The InChIKey is HOIYUAOGBANDPG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClF3N3O6/c1-10(2)33-11-6-7-12-13(9-11)17(22)28-15(16(12)29)18(30)27-14(5-3-4-8-26)19(31)34-20(32)21(23,24)25/h6-7,9-10,14,29H,3-5,8,26H2,1-2H3,(H,27,30)/t14-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate?

(2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate has a molecular weight of 505.88 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate is sourced from PubChem (CID 87678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).