[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate

C24H34N6O5 — CID 155530366

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)C2CCCCC2)nn1)C(=O)NO
InChIInChI=1S/C24H34N6O5/c1-16(2)12-20(22(31)28-34)26-24(33)25-13-19-14-30(29-27-19)21-11-7-6-10-18(21)15-35-23(32)17-8-4-3-5-9-17/h6-7,10-11,14,16-17,20,34H,3-5,8-9,12-13,15H2,1-2H3,(H,28,31)(H2,25,26,33)/t20-/m0/s1
InChIKeyOXAIAXGFBLALSB-FQEVSTJZSA-N
MW486.57 g/mol
LogP2.61
Rot. Bonds10

About [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate (PubChem CID 155530366) has the molecular formula C24H34N6O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate
PubChem CID155530366
Molecular FormulaC24H34N6O5
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)C2CCCCC2)nn1)C(=O)NO
InChIInChI=1S/C24H34N6O5/c1-16(2)12-20(22(31)28-34)26-24(33)25-13-19-14-30(29-27-19)21-11-7-6-10-18(21)15-35-23(32)17-8-4-3-5-9-17/h6-7,10-11,14,16-17,20,34H,3-5,8-9,12-13,15H2,1-2H3,(H,28,31)(H2,25,26,33)/t20-/m0/s1
InChIKeyOXAIAXGFBLALSB-FQEVSTJZSA-N
XLogP2.61
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate?
The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate (CID 155530366) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate is CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)C2CCCCC2)nn1)C(=O)NO.
What is the InChIKey of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate?
The InChIKey is OXAIAXGFBLALSB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N6O5/c1-16(2)12-20(22(31)28-34)26-24(33)25-13-19-14-30(29-27-19)21-11-7-6-10-18(21)15-35-23(32)17-8-4-3-5-9-17/h6-7,10-11,14,16-17,20,34H,3-5,8-9,12-13,15H2,1-2H3,(H,28,31)(H2,25,26,33)/t20-/m0/s1.
What are the key properties of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate has a molecular weight of 486.57 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 155530366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).