(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide

C21H31ClN4O4 — CID 10289686

IUPAC(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide
SMILESCC[C@H](C(=O)NO)[C@H](C(=O)N1CCNC[C@H]1C(=O)NCC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN4O4/c1-4-16(19(27)25-30)18(14-5-7-15(22)8-6-14)21(29)26-10-9-23-12-17(26)20(28)24-11-13(2)3/h5-8,13,16-18,23,30H,4,9-12H2,1-3H3,(H,24,28)(H,25,27)/t16-,17-,18+/m0/s1
InChIKeyJXHQSMUJZTXLAS-OKZBNKHCSA-N
MW438.96 g/mol
LogP1.53
Rot. Bonds8

About (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide

(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide (PubChem CID 10289686) has the molecular formula C21H31ClN4O4 and a molecular weight of 438.96 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide
PubChem CID10289686
Molecular FormulaC21H31ClN4O4
Molecular Weight438.96 g/mol
Exact Mass438.20
IUPAC Name(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide
SMILESCC[C@H](C(=O)NO)[C@H](C(=O)N1CCNC[C@H]1C(=O)NCC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN4O4/c1-4-16(19(27)25-30)18(14-5-7-15(22)8-6-14)21(29)26-10-9-23-12-17(26)20(28)24-11-13(2)3/h5-8,13,16-18,23,30H,4,9-12H2,1-3H3,(H,24,28)(H,25,27)/t16-,17-,18+/m0/s1
InChIKeyJXHQSMUJZTXLAS-OKZBNKHCSA-N
XLogP1.53
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide (CID 10289686) is (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide is CC[C@H](C(=O)NO)[C@H](C(=O)N1CCNC[C@H]1C(=O)NCC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide?
The InChIKey is JXHQSMUJZTXLAS-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H31ClN4O4/c1-4-16(19(27)25-30)18(14-5-7-15(22)8-6-14)21(29)26-10-9-23-12-17(26)20(28)24-11-13(2)3/h5-8,13,16-18,23,30H,4,9-12H2,1-3H3,(H,24,28)(H,25,27)/t16-,17-,18+/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide?
(2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl]-N-(2-methylpropyl)piperazine-2-carboxamide is sourced from PubChem (CID 10289686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).