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

C24H28N6O5 — CID 155543532

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccccc2)nn1)C(=O)NO
InChIInChI=1S/C24H28N6O5/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/h3-11,14,16,20,34H,12-13,15H2,1-2H3,(H,28,31)(H2,25,26,33)/t20-/m0/s1
InChIKeyPHDOMKDPXJNFMQ-FQEVSTJZSA-N
MW480.53 g/mol
LogP2.34
Rot. Bonds10

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

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate (PubChem CID 155543532) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate
PubChem CID155543532
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccccc2)nn1)C(=O)NO
InChIInChI=1S/C24H28N6O5/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/h3-11,14,16,20,34H,12-13,15H2,1-2H3,(H,28,31)(H2,25,26,33)/t20-/m0/s1
InChIKeyPHDOMKDPXJNFMQ-FQEVSTJZSA-N
XLogP2.34
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.34
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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Related Compounds

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate
CID 155532166
2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 134141516
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate
CID 155519168
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate
CID 155525687
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate
CID 155530366
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate
CID 155534393
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate
CID 155535841
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate
CID 155540506
methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate
CID 155568082
ethyl 1-({[2-(ethoxycarbonyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4-carboxylate
CID 3239545
2-aminoethanol;5-[1-(2-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 134152933
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate
CID 155568667

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 benzoate?
The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate (CID 155543532) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate 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 benzoate?
The InChIKey is PHDOMKDPXJNFMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N6O5/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/h3-11,14,16,20,34H,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 benzoate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl benzoate has a molecular weight of 480.53 g/mol, XLogP of 2.34, 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 benzoate is sourced from PubChem (CID 155543532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).