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

C24H29N5O6 — CID 87530114

IUPAC(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
SMILESCc1ccnc(O[C@H]2C[C@H](C(=O)NO)[C@@H](C(=O)N3CCN(c4ccccc4)CC3)N(C(=O)O)C2)c1
InChIInChI=1S/C24H29N5O6/c1-16-7-8-25-20(13-16)35-18-14-19(22(30)26-34)21(29(15-18)24(32)33)23(31)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13,18-19,21,34H,9-12,14-15H2,1H3,(H,26,30)(H,32,33)/t18-,19-,21-/m0/s1
InChIKeyUNCIUVFOBSRNIN-ZJOUEHCJSA-N
MW483.53 g/mol
LogP1.36
Rot. Bonds5

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

(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (PubChem CID 87530114) has the molecular formula C24H29N5O6 and a molecular weight of 483.53 g/mol. Its IUPAC name is (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
PubChem CID87530114
Molecular FormulaC24H29N5O6
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
SMILESCc1ccnc(O[C@H]2C[C@H](C(=O)NO)[C@@H](C(=O)N3CCN(c4ccccc4)CC3)N(C(=O)O)C2)c1
InChIInChI=1S/C24H29N5O6/c1-16-7-8-25-20(13-16)35-18-14-19(22(30)26-34)21(29(15-18)24(32)33)23(31)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13,18-19,21,34H,9-12,14-15H2,1H3,(H,26,30)(H,32,33)/t18-,19-,21-/m0/s1
InChIKeyUNCIUVFOBSRNIN-ZJOUEHCJSA-N
XLogP1.36
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 51.36
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-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530356
(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530277
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530082
methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 87348365
(1S,2S,5R)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-pyridin-2-yloxycyclohexane-1-carboxamide
CID 87349458
5-(3,4-difluorophenoxy)-N-hydroxy-1-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 87870555
5-(3-fluorophenoxy)-N-hydroxy-1-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 87869880
(1R,2R,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530021
(1S,2S,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87349374
trans-(1S,2S)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530020
(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid
CID 68649380
(2S,3S,5S)-N-hydroxy-1-methyl-2-(4-phenylpiperidine-1-carbonyl)-5-pyridin-2-yloxypiperidine-3-carboxamide
CID 87348918

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (CID 87530114) is (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is Cc1ccnc(O[C@H]2C[C@H](C(=O)NO)[C@@H](C(=O)N3CCN(c4ccccc4)CC3)N(C(=O)O)C2)c1.
What is the InChIKey of (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
The InChIKey is UNCIUVFOBSRNIN-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H29N5O6/c1-16-7-8-25-20(13-16)35-18-14-19(22(30)26-34)21(29(15-18)24(32)33)23(31)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13,18-19,21,34H,9-12,14-15H2,1H3,(H,26,30)(H,32,33)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?
(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 1.36, 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)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87530114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).