tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate

C24H28BrClN4O4 — CID 118548239

About tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate

tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate (PubChem CID 118548239) has the molecular formula C24H28BrClN4O4 and a molecular weight of 551.87 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate
• PubChem CID: 118548239
• Molecular Formula: C24H28BrClN4O4
• Molecular Weight: 551.87 g/mol
• Exact Mass: 550.10
• IUPAC Name: tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(c1ccc(Cl)cc1)C(NC(=O)N1CCNC(=O)C1)c1ccc(Br)cc1
• InChI: InChI=1S/C24H28BrClN4O4/c1-24(2,3)34-23(33)29-21(16-6-10-18(26)11-7-16)20(15-4-8-17(25)9-5-15)28-22(32)30-13-12-27-19(31)14-30/h4-11,20-21H,12-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)
• InChIKey: DTFOHYLAWKIVLM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.87
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate (CID 118548239) is tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(Cl)cc1)C(NC(=O)N1CCNC(=O)C1)c1ccc(Br)cc1.

What is the InChIKey of tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate?

The InChIKey is DTFOHYLAWKIVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN4O4/c1-24(2,3)34-23(33)29-21(16-6-10-18(26)11-7-16)20(15-4-8-17(25)9-5-15)28-22(32)30-13-12-27-19(31)14-30/h4-11,20-21H,12-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,33).

What are the key properties of tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate?

tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate has a molecular weight of 551.87 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 118548239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).