tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate

C28H35BrN4O3 — CID 134513708

About tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate

tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate (PubChem CID 134513708) has the molecular formula C28H35BrN4O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate
• PubChem CID: 134513708
• Molecular Formula: C28H35BrN4O3
• Molecular Weight: 555.52 g/mol
• Exact Mass: 554.19
• IUPAC Name: tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate
• SMILES: Cc1cc(CCCNC(=O)OC(C)(C)C)c(C(=O)N2CCN(c3ccccc3C#N)C[C@H]2C)cc1Br
• InChI: InChI=1S/C28H35BrN4O3/c1-19-15-21(10-8-12-31-27(35)36-28(3,4)5)23(16-24(19)29)26(34)33-14-13-32(18-20(33)2)25-11-7-6-9-22(25)17-30/h6-7,9,11,15-16,20H,8,10,12-14,18H2,1-5H3,(H,31,35)/t20-/m1/s1
• InChIKey: XRYIDWVFNQYMDD-HXUWFJFHSA-N
• XLogP: 5.44
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate (CID 134513708) is tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate is Cc1cc(CCCNC(=O)OC(C)(C)C)c(C(=O)N2CCN(c3ccccc3C#N)C[C@H]2C)cc1Br.

What is the InChIKey of tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate?

The InChIKey is XRYIDWVFNQYMDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35BrN4O3/c1-19-15-21(10-8-12-31-27(35)36-28(3,4)5)23(16-24(19)29)26(34)33-14-13-32(18-20(33)2)25-11-7-6-9-22(25)17-30/h6-7,9,11,15-16,20H,8,10,12-14,18H2,1-5H3,(H,31,35)/t20-/m1/s1.

What are the key properties of tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate?

tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate has a molecular weight of 555.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate is sourced from PubChem (CID 134513708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).