[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate

C24H35N5O5 — CID 87928528

IUPAC[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate
SMILESO=C(C[C@@H]1C[C@H](OC(=O)N2CCCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1)NO
InChIInChI=1S/C24H35N5O5/c30-21(26-33)16-18-15-20(34-24(32)29-9-5-2-6-10-29)17-25-22(18)23(31)28-13-11-27(12-14-28)19-7-3-1-4-8-19/h1,3-4,7-8,18,20,22,25,33H,2,5-6,9-17H2,(H,26,30)/t18-,20-,22-/m0/s1
InChIKeyDJYLAINGFJQOQM-VCOUNFBDSA-N
MW473.57 g/mol
LogP1.20
Rot. Bonds5

About [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate

[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate (PubChem CID 87928528) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate
PubChem CID87928528
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate
SMILESO=C(C[C@@H]1C[C@H](OC(=O)N2CCCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1)NO
InChIInChI=1S/C24H35N5O5/c30-21(26-33)16-18-15-20(34-24(32)29-9-5-2-6-10-29)17-25-22(18)23(31)28-13-11-27(12-14-28)19-7-3-1-4-8-19/h1,3-4,7-8,18,20,22,25,33H,2,5-6,9-17H2,(H,26,30)/t18-,20-,22-/m0/s1
InChIKeyDJYLAINGFJQOQM-VCOUNFBDSA-N
XLogP1.20
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.20
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

[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530082
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate
CID 87869915
(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530277
(2S,3S,5R)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 11198851
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
CID 87348245
(2S,3S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 141117001
(2S,3S,5S)-N-hydroxy-5-(3-methoxyphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 87348189
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate?
The IUPAC name of [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate (CID 87928528) is [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate.
What is the SMILES notation for [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate?
The canonical SMILES for [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate is O=C(C[C@@H]1C[C@H](OC(=O)N2CCCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1)NO.
What is the InChIKey of [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate?
The InChIKey is DJYLAINGFJQOQM-VCOUNFBDSA-N. The full InChI is InChI=1S/C24H35N5O5/c30-21(26-33)16-18-15-20(34-24(32)29-9-5-2-6-10-29)17-25-22(18)23(31)28-13-11-27(12-14-28)19-7-3-1-4-8-19/h1,3-4,7-8,18,20,22,25,33H,2,5-6,9-17H2,(H,26,30)/t18-,20-,22-/m0/s1.
What are the key properties of [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate?
[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 87928528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).