(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid

C25H31N5O6 — CID 87348934

IUPAC(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
SMILESCc1cccc(O[C@H]2C[C@H](C(=O)NO)[C@@](C)(C(=O)N3CCN(c4ccccc4)CC3)N(C(=O)O)C2)n1
InChIInChI=1S/C25H31N5O6/c1-17-7-6-10-21(26-17)36-19-15-20(22(31)27-35)25(2,30(16-19)24(33)34)23(32)29-13-11-28(12-14-29)18-8-4-3-5-9-18/h3-10,19-20,35H,11-16H2,1-2H3,(H,27,31)(H,33,34)/t19-,20+,25-/m0/s1
InChIKeyBGUJCJNTLZCYKI-DFIYOIEZSA-N
MW497.55 g/mol
LogP1.75
Rot. Bonds5

About (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid

(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (PubChem CID 87348934) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
PubChem CID87348934
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
SMILESCc1cccc(O[C@H]2C[C@H](C(=O)NO)[C@@](C)(C(=O)N3CCN(c4ccccc4)CC3)N(C(=O)O)C2)n1
InChIInChI=1S/C25H31N5O6/c1-17-7-6-10-21(26-17)36-19-15-20(22(31)27-35)25(2,30(16-19)24(33)34)23(32)29-13-11-28(12-14-29)18-8-4-3-5-9-18/h3-10,19-20,35H,11-16H2,1-2H3,(H,27,31)(H,33,34)/t19-,20+,25-/m0/s1
InChIKeyBGUJCJNTLZCYKI-DFIYOIEZSA-N
XLogP1.75
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,3S,5S)-5-(4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87348359
(2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87349057
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87348544
(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530114
1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122249452
(1S,2S,5R)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-pyridin-2-yloxycyclohexane-1-carboxamide
CID 87349458
2,2-dimethyl-1-[(3R)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 129418309
(1R,2R,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530021
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
5-(3-fluorophenoxy)-N-hydroxy-1-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 87869880
cyclohexyl (3S,4S)-4-hydroxy-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 87530050

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (CID 87348934) is (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is Cc1cccc(O[C@H]2C[C@H](C(=O)NO)[C@@](C)(C(=O)N3CCN(c4ccccc4)CC3)N(C(=O)O)C2)n1.
What is the InChIKey of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
The InChIKey is BGUJCJNTLZCYKI-DFIYOIEZSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-17-7-6-10-21(26-17)36-19-15-20(22(31)27-35)25(2,30(16-19)24(33)34)23(32)29-13-11-28(12-14-29)18-8-4-3-5-9-18/h3-10,19-20,35H,11-16H2,1-2H3,(H,27,31)(H,33,34)/t19-,20+,25-/m0/s1.
What are the key properties of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87348934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).