(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid

C23H31N5O7 — CID 87530277

IUPAC(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O7/c29-20(24-34)18-14-17(35-23(33)27-8-4-5-9-27)15-28(22(31)32)19(18)21(30)26-12-10-25(11-13-26)16-6-2-1-3-7-16/h1-3,6-7,17-19,34H,4-5,8-15H2,(H,24,29)(H,31,32)/t17?,18-,19-/m0/s1
InChIKeyULSSRBZDASFROF-MNNMKWMVSA-N
MW489.53 g/mol
LogP0.81
Rot. Bonds4

About (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid

(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid (PubChem CID 87530277) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
PubChem CID87530277
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Name(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O7/c29-20(24-34)18-14-17(35-23(33)27-8-4-5-9-27)15-28(22(31)32)19(18)21(30)26-12-10-25(11-13-26)16-6-2-1-3-7-16/h1-3,6-7,17-19,34H,4-5,8-15H2,(H,24,29)(H,31,32)/t17?,18-,19-/m0/s1
InChIKeyULSSRBZDASFROF-MNNMKWMVSA-N
XLogP0.81
TPSA142.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 50.81
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)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530082
(2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530023
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
(2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530356
(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530114
methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 87348365
(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid
CID 68649380
(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87078370
[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate
CID 87928528
[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azepane-1-carboxylate
CID 87349142
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
[3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N-cyclopentylcarbamate
CID 87348642

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid (CID 87530277) is (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid is O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
The InChIKey is ULSSRBZDASFROF-MNNMKWMVSA-N. The full InChI is InChI=1S/C23H31N5O7/c29-20(24-34)18-14-17(35-23(33)27-8-4-5-9-27)15-28(22(31)32)19(18)21(30)26-12-10-25(11-13-26)16-6-2-1-3-7-16/h1-3,6-7,17-19,34H,4-5,8-15H2,(H,24,29)(H,31,32)/t17?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid has a molecular weight of 489.53 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 87530277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).