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

C25H30N6O6 — CID 155540506

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIInChI=1S/C25H30N6O6/c1-16(2)12-21(23(32)29-35)27-25(34)26-13-19-14-31(30-28-19)22-7-5-4-6-18(22)15-37-24(33)17-8-10-20(36-3)11-9-17/h4-11,14,16,21,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t21-/m0/s1
InChIKeyOIYPJAXDTUWFCJ-NRFANRHFSA-N
MW510.55 g/mol
LogP2.35
Rot. Bonds11

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

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate (PubChem CID 155540506) has the molecular formula C25H30N6O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate
PubChem CID155540506
Molecular FormulaC25H30N6O6
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIInChI=1S/C25H30N6O6/c1-16(2)12-21(23(32)29-35)27-25(34)26-13-19-14-31(30-28-19)22-7-5-4-6-18(22)15-37-24(33)17-8-10-20(36-3)11-9-17/h4-11,14,16,21,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t21-/m0/s1
InChIKeyOIYPJAXDTUWFCJ-NRFANRHFSA-N
XLogP2.35
TPSA156.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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
(2S)-N-hydroxy-4-methyl-2-[[1-[(2-phenylmethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]pentanamide
CID 145952863
[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 benzoate
CID 155543532
methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate
CID 155568082
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate
CID 155568667
[1-[2-(4-Fluorophenylamino)-2-oxoethyl]-1h-1,2,3-triazol-4-yl]methyl 4-methoxybenzoate
CID 129841657
Ethyl 4-(3-((1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzoate
CID 135223329

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 4-methoxybenzoate?
The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate (CID 155540506) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate.
What is the SMILES notation for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCc2ccccc2-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1.
What is the InChIKey of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate?
The InChIKey is OIYPJAXDTUWFCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N6O6/c1-16(2)12-21(23(32)29-35)27-25(34)26-13-19-14-31(30-28-19)22-7-5-4-6-18(22)15-37-24(33)17-8-10-20(36-3)11-9-17/h4-11,14,16,21,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t21-/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 4-methoxybenzoate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate has a molecular weight of 510.55 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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 4-methoxybenzoate is sourced from PubChem (CID 155540506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).