[(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate

C21H31ClN4O5 — CID 87503051

IUPAC[(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate
SMILESCC[C@H](C(=O)NO)[C@H](C(=O)N1CCNC[C@@H]1OC(=O)NCC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN4O5/c1-4-16(19(27)25-30)18(14-5-7-15(22)8-6-14)20(28)26-10-9-23-12-17(26)31-21(29)24-11-13(2)3/h5-8,13,16-18,23,30H,4,9-12H2,1-3H3,(H,24,29)(H,25,27)/t16-,17-,18+/m0/s1
InChIKeyQWZWCZDGGNLPMW-OKZBNKHCSA-N
MW454.96 g/mol
LogP2.10
Rot. Bonds8

About [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate

[(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate (PubChem CID 87503051) has the molecular formula C21H31ClN4O5 and a molecular weight of 454.96 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate
PubChem CID87503051
Molecular FormulaC21H31ClN4O5
Molecular Weight454.96 g/mol
Exact Mass454.20
IUPAC Name[(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate
SMILESCC[C@H](C(=O)NO)[C@H](C(=O)N1CCNC[C@@H]1OC(=O)NCC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN4O5/c1-4-16(19(27)25-30)18(14-5-7-15(22)8-6-14)20(28)26-10-9-23-12-17(26)31-21(29)24-11-13(2)3/h5-8,13,16-18,23,30H,4,9-12H2,1-3H3,(H,24,29)(H,25,27)/t16-,17-,18+/m0/s1
InChIKeyQWZWCZDGGNLPMW-OKZBNKHCSA-N
XLogP2.10
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide
CID 10289686
[(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperidin-2-yl] N-phenylcarbamate
CID 87502378
4-chloro-N-[1-(2-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
CID 119471892
4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride
CID 119471862
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 102785114
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
4-chloro-N-[3-methyl-1-oxo-1-(pyrrolidin-3-ylamino)pentan-2-yl]benzamide
CID 119449447
3-(2,4-dichlorophenyl)-2-methyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473217
methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate
CID 154989756
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methylpropyl)urea
CID 110621889
methyl 2-[1-(4-chlorophenyl)piperazin-2-yl]acetate
CID 23137063

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate?
The IUPAC name of [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate (CID 87503051) is [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate?
The canonical SMILES for [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate is CC[C@H](C(=O)NO)[C@H](C(=O)N1CCNC[C@@H]1OC(=O)NCC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate?
The InChIKey is QWZWCZDGGNLPMW-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H31ClN4O5/c1-4-16(19(27)25-30)18(14-5-7-15(22)8-6-14)20(28)26-10-9-23-12-17(26)31-21(29)24-11-13(2)3/h5-8,13,16-18,23,30H,4,9-12H2,1-3H3,(H,24,29)(H,25,27)/t16-,17-,18+/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate?
[(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate has a molecular weight of 454.96 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]piperazin-2-yl] N-(2-methylpropyl)carbamate is sourced from PubChem (CID 87503051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).