(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide

C22H28N4O5 — CID 87348210

IUPAC(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NO)[C@H]1C[C@H](N2C(=O)CCC2=O)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28N4O5/c27-19-8-9-20(28)26(19)16-6-7-17(18(14-16)21(29)23-31)22(30)25-12-10-24(11-13-25)15-4-2-1-3-5-15/h1-5,16-18,31H,6-14H2,(H,23,29)/t16-,17+,18+/m1/s1
InChIKeyXMBYOGSFATUDHB-SQNIBIBYSA-N
MW428.49 g/mol
LogP0.77
Rot. Bonds4

About (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide

(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 87348210) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID87348210
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NO)[C@H]1C[C@H](N2C(=O)CCC2=O)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28N4O5/c27-19-8-9-20(28)26(19)16-6-7-17(18(14-16)21(29)23-31)22(30)25-12-10-24(11-13-25)15-4-2-1-3-5-15/h1-5,16-18,31H,6-14H2,(H,23,29)/t16-,17+,18+/m1/s1
InChIKeyXMBYOGSFATUDHB-SQNIBIBYSA-N
XLogP0.77
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.77
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
methyl 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]oxypiperidine-1-carboxylate
CID 87348641
[3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N-cyclopentylcarbamate
CID 87348642
(1S,2S,5R)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-pyridin-2-yloxycyclohexane-1-carboxamide
CID 87349458
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate
CID 87348446
(1R,2R,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530021
5-(3-chlorophenoxy)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 91507292
trans-(1S,2S)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530020
(1S,2S,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87349374
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87349007

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide (CID 87348210) is (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide is O=C(NO)[C@H]1C[C@H](N2C(=O)CCC2=O)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is XMBYOGSFATUDHB-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H28N4O5/c27-19-8-9-20(28)26(19)16-6-7-17(18(14-16)21(29)23-31)22(30)25-12-10-24(11-13-25)15-4-2-1-3-5-15/h1-5,16-18,31H,6-14H2,(H,23,29)/t16-,17+,18+/m1/s1.
What are the key properties of (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87348210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).