tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate

C33H39N3O5 — CID 175505692

IUPACtert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2c(O)cc(-c3ccccc3)cc2C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C33H39N3O5/c1-32(2,3)24-12-14-25(15-13-24)34-29(38)26-20-23(22-10-8-7-9-11-22)21-27(37)28(26)30(39)35-16-18-36(19-17-35)31(40)41-33(4,5)6/h7-15,20-21,37H,16-19H2,1-6H3,(H,34,38)
InChIKeyDSQTYNBXINLMEG-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.30
Rot. Bonds4

About tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate (PubChem CID 175505692) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
PubChem CID175505692
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Nametert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2c(O)cc(-c3ccccc3)cc2C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C33H39N3O5/c1-32(2,3)24-12-14-25(15-13-24)34-29(38)26-20-23(22-10-8-7-9-11-22)21-27(37)28(26)30(39)35-16-18-36(19-17-35)31(40)41-33(4,5)6/h7-15,20-21,37H,16-19H2,1-6H3,(H,34,38)
InChIKeyDSQTYNBXINLMEG-UHFFFAOYSA-N
XLogP6.30
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate (CID 175505692) is tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2c(O)cc(-c3ccccc3)cc2C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
The InChIKey is DSQTYNBXINLMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-32(2,3)24-12-14-25(15-13-24)34-29(38)26-20-23(22-10-8-7-9-11-22)21-27(37)28(26)30(39)35-16-18-36(19-17-35)31(40)41-33(4,5)6/h7-15,20-21,37H,16-19H2,1-6H3,(H,34,38).
What are the key properties of tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate has a molecular weight of 557.69 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 175505692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).