[4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

C29H31N3O4 — CID 57403810

IUPAC[4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCN(CCCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O4/c1-31(18-8-11-22-9-4-2-5-10-22)28(34)26-19-30-20-27(33)32(26)25-16-14-23(15-17-25)21-36-29(35)24-12-6-3-7-13-24/h2-7,9-10,12-17,26,30H,8,11,18-21H2,1H3/t26-/m1/s1
InChIKeyDEOWQMQSEBTPJW-AREMUKBSSA-N
MW485.58 g/mol
LogP3.44
Rot. Bonds9

About [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

[4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (PubChem CID 57403810) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
PubChem CID57403810
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCN(CCCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O4/c1-31(18-8-11-22-9-4-2-5-10-22)28(34)26-19-30-20-27(33)32(26)25-16-14-23(15-17-25)21-36-29(35)24-12-6-3-7-13-24/h2-7,9-10,12-17,26,30H,8,11,18-21H2,1H3/t26-/m1/s1
InChIKeyDEOWQMQSEBTPJW-AREMUKBSSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (CID 57403810) is [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is CN(CCCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The InChIKey is DEOWQMQSEBTPJW-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-31(18-8-11-22-9-4-2-5-10-22)28(34)26-19-30-20-27(33)32(26)25-16-14-23(15-17-25)21-36-29(35)24-12-6-3-7-13-24/h2-7,9-10,12-17,26,30H,8,11,18-21H2,1H3/t26-/m1/s1.
What are the key properties of [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
[4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate has a molecular weight of 485.58 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[methyl(3-phenylpropyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is sourced from PubChem (CID 57403810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).