benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate

C36H39N3O4 — CID 69017313

IUPACbenzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccc2)C(C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C36H39N3O4/c1-37-22-23-39(36(42)43-27-31-20-12-5-13-21-31)33(35(37)41)34(40)32(24-28-14-6-2-7-15-28)38(25-29-16-8-3-9-17-29)26-30-18-10-4-11-19-30/h2-21,32-34,40H,22-27H2,1H3/t32-,33?,34?/m0/s1
InChIKeySXVFYUVWFPLRRX-BGVJURHFSA-N
MW577.73 g/mol
LogP5.14
Rot. Bonds11

About benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate

benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 69017313) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate
PubChem CID69017313
Molecular FormulaC36H39N3O4
Molecular Weight577.73 g/mol
Exact Mass577.29
IUPAC Namebenzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccc2)C(C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C36H39N3O4/c1-37-22-23-39(36(42)43-27-31-20-12-5-13-21-31)33(35(37)41)34(40)32(24-28-14-6-2-7-15-28)38(25-29-16-8-3-9-17-29)26-30-18-10-4-11-19-30/h2-21,32-34,40H,22-27H2,1H3/t32-,33?,34?/m0/s1
InChIKeySXVFYUVWFPLRRX-BGVJURHFSA-N
XLogP5.14
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid
CID 67074471
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
(3R)-1,3-dimethyl-4-(2-phenylmethoxyacetyl)piperazin-2-one
CID 95197684
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl (2S)-4-[(2R)-2-hydroxy-3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67079827

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate (CID 69017313) is benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate is CN1CCN(C(=O)OCc2ccccc2)C(C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is SXVFYUVWFPLRRX-BGVJURHFSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-37-22-23-39(36(42)43-27-31-20-12-5-13-21-31)33(35(37)41)34(40)32(24-28-14-6-2-7-15-28)38(25-29-16-8-3-9-17-29)26-30-18-10-4-11-19-30/h2-21,32-34,40H,22-27H2,1H3/t32-,33?,34?/m0/s1.
What are the key properties of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate?
benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 69017313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).