(2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid

C26H32N2O5 — CID 22814665

IUPAC(2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CCN(C(=O)OCc2ccccc2)[C@](C)(Cc2ccccc2)C1=O
InChIInChI=1S/C26H32N2O5/c1-19(2)16-22(23(29)30)27-14-15-28(25(32)33-18-21-12-8-5-9-13-21)26(3,24(27)31)17-20-10-6-4-7-11-20/h4-13,19,22H,14-18H2,1-3H3,(H,29,30)/t22-,26+/m0/s1
InChIKeyWVNZSYGYNSSFHR-BKMJKUGQSA-N
MW452.55 g/mol
LogP3.97
Rot. Bonds8

About (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid

(2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid (PubChem CID 22814665) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid
PubChem CID22814665
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CCN(C(=O)OCc2ccccc2)[C@](C)(Cc2ccccc2)C1=O
InChIInChI=1S/C26H32N2O5/c1-19(2)16-22(23(29)30)27-14-15-28(25(32)33-18-21-12-8-5-9-13-21)26(3,24(27)31)17-20-10-6-4-7-11-20/h4-13,19,22H,14-18H2,1-3H3,(H,29,30)/t22-,26+/m0/s1
InChIKeyWVNZSYGYNSSFHR-BKMJKUGQSA-N
XLogP3.97
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid (CID 22814665) is (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N1CCN(C(=O)OCc2ccccc2)[C@](C)(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid?
The InChIKey is WVNZSYGYNSSFHR-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-19(2)16-22(23(29)30)27-14-15-28(25(32)33-18-21-12-8-5-9-13-21)26(3,24(27)31)17-20-10-6-4-7-11-20/h4-13,19,22H,14-18H2,1-3H3,(H,29,30)/t22-,26+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid?
(2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid has a molecular weight of 452.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 22814665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).