2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate

C28H43N3O8 — CID 23316401

About 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate

2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 23316401) has the molecular formula C28H43N3O8 and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
• PubChem CID: 23316401
• Molecular Formula: C28H43N3O8
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
• SMILES: COc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)C3(C(=O)OCC(C)C)CO3)CC2)c(OC)c1OC
• InChI: InChI=1S/C28H43N3O8/c1-18(2)14-21(29-26(33)28(17-39-28)27(34)38-16-19(3)4)25(32)31-12-10-30(11-13-31)15-20-8-9-22(35-5)24(37-7)23(20)36-6/h8-9,18-19,21H,10-17H2,1-7H3,(H,29,33)
• InChIKey: YMZLKYYSEFGFPQ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The IUPAC name of 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 23316401) is 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The canonical SMILES for 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate is COc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)C3(C(=O)OCC(C)C)CO3)CC2)c(OC)c1OC.

What is the InChIKey of 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The InChIKey is YMZLKYYSEFGFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O8/c1-18(2)14-21(29-26(33)28(17-39-28)27(34)38-16-19(3)4)25(32)31-12-10-30(11-13-31)15-20-8-9-22(35-5)24(37-7)23(20)36-6/h8-9,18-19,21H,10-17H2,1-7H3,(H,29,33).

What are the key properties of 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 1.86, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 23316401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).