(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid

C23H27FN4O5 — CID 146466588

IUPAC(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NNC(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN4O5/c1-15-13-28(23(31)32)16(2)12-27(15)20(18-8-10-19(24)11-9-18)21(29)25-26-22(30)33-14-17-6-4-3-5-7-17/h3-11,15-16,20H,12-14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)/t15-,16+,20?/m1/s1
InChIKeyXBBAZTVLQCMJST-BUWRGNEYSA-N
MW458.49 g/mol
LogP2.90
Rot. Bonds5

About (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146466588) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146466588
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NNC(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN4O5/c1-15-13-28(23(31)32)16(2)12-27(15)20(18-8-10-19(24)11-9-18)21(29)25-26-22(30)33-14-17-6-4-3-5-7-17/h3-11,15-16,20H,12-14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)/t15-,16+,20?/m1/s1
InChIKeyXBBAZTVLQCMJST-BUWRGNEYSA-N
XLogP2.90
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate
CID 170679512
benzyl N-[(2,2-diphenylacetyl)amino]carbamate
CID 4935805
benzyl N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cyclobutyl]carbamate
CID 103393591
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 70981695
benzyl N-[1-[2-(4-fluorophenyl)sulfanylacetyl]azetidin-3-yl]carbamate
CID 146024085
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-(carbamoylamino)carbamate
CID 141421180
(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466247
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
benzyl N-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 12000243

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146466588) is (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NNC(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is XBBAZTVLQCMJST-BUWRGNEYSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-15-13-28(23(31)32)16(2)12-27(15)20(18-8-10-19(24)11-9-18)21(29)25-26-22(30)33-14-17-6-4-3-5-7-17/h3-11,15-16,20H,12-14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)/t15-,16+,20?/m1/s1.
What are the key properties of (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146466588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).