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

C28H29N3O4 — CID 57393403

IUPAC[4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCN(CCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O4/c1-30(17-16-21-8-4-2-5-9-21)27(33)25-18-29-19-26(32)31(25)24-14-12-22(13-15-24)20-35-28(34)23-10-6-3-7-11-23/h2-15,25,29H,16-20H2,1H3/t25-/m1/s1
InChIKeyZBIWBUGCBPNMES-RUZDIDTESA-N
MW471.56 g/mol
LogP3.05
Rot. Bonds8

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

[4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (PubChem CID 57393403) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
PubChem CID57393403
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name[4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCN(CCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O4/c1-30(17-16-21-8-4-2-5-9-21)27(33)25-18-29-19-26(32)31(25)24-14-12-22(13-15-24)20-35-28(34)23-10-6-3-7-11-23/h2-15,25,29H,16-20H2,1H3/t25-/m1/s1
InChIKeyZBIWBUGCBPNMES-RUZDIDTESA-N
XLogP3.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.05
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(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (CID 57393403) is [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is CN(CCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The InChIKey is ZBIWBUGCBPNMES-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-30(17-16-21-8-4-2-5-9-21)27(33)25-18-29-19-26(32)31(25)24-14-12-22(13-15-24)20-35-28(34)23-10-6-3-7-11-23/h2-15,25,29H,16-20H2,1H3/t25-/m1/s1.
What are the key properties of [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
[4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate has a molecular weight of 471.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is sourced from PubChem (CID 57393403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).