[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid

C25H36N4O6 — CID 87872067

IUPAC[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
SMILESO=C(NO)C1CC(N(C(=O)O)C2(CO)CCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H36N4O6/c30-17-25(10-4-5-11-25)29(24(33)34)19-8-9-20(21(16-19)22(31)26-35)23(32)28-14-12-27(13-15-28)18-6-2-1-3-7-18/h1-3,6-7,19-21,30,35H,4-5,8-17H2,(H,26,31)(H,33,34)/t19?,20-,21?/m0/s1
InChIKeyHAUBMQUPMWGEIN-KBWCOIMZSA-N
MW488.59 g/mol
LogP1.91
Rot. Bonds6

About [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid

[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid (PubChem CID 87872067) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
PubChem CID87872067
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Name[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
SMILESO=C(NO)C1CC(N(C(=O)O)C2(CO)CCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H36N4O6/c30-17-25(10-4-5-11-25)29(24(33)34)19-8-9-20(21(16-19)22(31)26-35)23(32)28-14-12-27(13-15-28)18-6-2-1-3-7-18/h1-3,6-7,19-21,30,35H,4-5,8-17H2,(H,26,31)(H,33,34)/t19?,20-,21?/m0/s1
InChIKeyHAUBMQUPMWGEIN-KBWCOIMZSA-N
XLogP1.91
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.91
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid?
The IUPAC name of [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid (CID 87872067) is [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid.
What is the SMILES notation for [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid?
The canonical SMILES for [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid is O=C(NO)C1CC(N(C(=O)O)C2(CO)CCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid?
The InChIKey is HAUBMQUPMWGEIN-KBWCOIMZSA-N. The full InChI is InChI=1S/C25H36N4O6/c30-17-25(10-4-5-11-25)29(24(33)34)19-8-9-20(21(16-19)22(31)26-35)23(32)28-14-12-27(13-15-28)18-6-2-1-3-7-18/h1-3,6-7,19-21,30,35H,4-5,8-17H2,(H,26,31)(H,33,34)/t19?,20-,21?/m0/s1.
What are the key properties of [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid?
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid has a molecular weight of 488.59 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid is sourced from PubChem (CID 87872067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).