tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C32H44Cl2N4O3 — CID 71058768

About tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 71058768) has the molecular formula C32H44Cl2N4O3 and a molecular weight of 603.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 71058768
• Molecular Formula: C32H44Cl2N4O3
• Molecular Weight: 603.64 g/mol
• Exact Mass: 602.28
• IUPAC Name: tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]2C(C)(C)C)CC1
• InChI: InChI=1S/C32H44Cl2N4O3/c1-31(2,3)27-21-37(29(23-7-11-25(33)12-8-23)24-9-13-26(34)14-10-24)19-20-38(27)28(39)22-35-15-17-36(18-16-35)30(40)41-32(4,5)6/h7-14,27,29H,15-22H2,1-6H3/t27-/m1/s1
• InChIKey: QNDPWYBKFKZUGK-HHHXNRCGSA-N
• XLogP: 6.19
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 71058768) is tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]2C(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is QNDPWYBKFKZUGK-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H44Cl2N4O3/c1-31(2,3)27-21-37(29(23-7-11-25(33)12-8-23)24-9-13-26(34)14-10-24)19-20-38(27)28(39)22-35-15-17-36(18-16-35)30(40)41-32(4,5)6/h7-14,27,29H,15-22H2,1-6H3/t27-/m1/s1.

What are the key properties of tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 603.64 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71058768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).