tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate

C25H25Cl4N5O4 — CID 162758117

About tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate

tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate (PubChem CID 162758117) has the molecular formula C25H25Cl4N5O4 and a molecular weight of 601.32 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate
• PubChem CID: 162758117
• Molecular Formula: C25H25Cl4N5O4
• Molecular Weight: 601.32 g/mol
• Exact Mass: 599.07
• IUPAC Name: tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate
• SMILES: CC(C)(C)OC(=O)C(Cc1ccc(Cl)cc1)N(CC(=O)Nc1cc(Cl)ccc1-n1cc(Cl)nn1)C(=O)CCl
• InChI: InChI=1S/C25H25Cl4N5O4/c1-25(2,3)38-24(37)20(10-15-4-6-16(27)7-5-15)33(23(36)12-26)14-22(35)30-18-11-17(28)8-9-19(18)34-13-21(29)31-32-34/h4-9,11,13,20H,10,12,14H2,1-3H3,(H,30,35)
• InChIKey: DPAVOWGZYADWAF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.32
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate?

The IUPAC name of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate (CID 162758117) is tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate.

What is the SMILES notation for tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate?

The canonical SMILES for tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(Cl)cc1)N(CC(=O)Nc1cc(Cl)ccc1-n1cc(Cl)nn1)C(=O)CCl.

What is the InChIKey of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate?

The InChIKey is DPAVOWGZYADWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl4N5O4/c1-25(2,3)38-24(37)20(10-15-4-6-16(27)7-5-15)33(23(36)12-26)14-22(35)30-18-11-17(28)8-9-19(18)34-13-21(29)31-32-34/h4-9,11,13,20H,10,12,14H2,1-3H3,(H,30,35).

What are the key properties of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate?

tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 601.32 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 162758117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).