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

C23H28Cl3N5O4 — CID 162758189

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

tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate (PubChem CID 162758189) has the molecular formula C23H28Cl3N5O4 and a molecular weight of 544.87 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate
• PubChem CID: 162758189
• Molecular Formula: C23H28Cl3N5O4
• Molecular Weight: 544.87 g/mol
• Exact Mass: 543.12
• IUPAC Name: tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate
• SMILES: CC(C)(C)OC(=O)C(CC1CCC1)N(CC(=O)Nc1cc(Cl)ccc1-n1cc(Cl)nn1)C(=O)CCl
• InChI: InChI=1S/C23H28Cl3N5O4/c1-23(2,3)35-22(34)18(9-14-5-4-6-14)30(21(33)11-24)13-20(32)27-16-10-15(25)7-8-17(16)31-12-19(26)28-29-31/h7-8,10,12,14,18H,4-6,9,11,13H2,1-3H3,(H,27,32)
• InChIKey: JEMJOIKPPVUPIC-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.87
LogP ≤ 5	4.48
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-cyclobutylpropanoate?

The IUPAC name of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate (CID 162758189) is tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate.

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

The canonical SMILES for tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate is CC(C)(C)OC(=O)C(CC1CCC1)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-cyclobutylpropanoate?

The InChIKey is JEMJOIKPPVUPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N5O4/c1-23(2,3)35-22(34)18(9-14-5-4-6-14)30(21(33)11-24)13-20(32)27-16-10-15(25)7-8-17(16)31-12-19(26)28-29-31/h7-8,10,12,14,18H,4-6,9,11,13H2,1-3H3,(H,27,32).

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

tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate has a molecular weight of 544.87 g/mol, XLogP of 4.48, 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-cyclobutylpropanoate is sourced from PubChem (CID 162758189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).