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

C25H30N6O5 — CID 155519168

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)Cc2ccccc2)nn1)C(=O)NO
InChIInChI=1S/C25H30N6O5/c1-17(2)12-21(24(33)29-35)27-25(34)26-14-20-15-31(30-28-20)22-11-7-6-10-19(22)16-36-23(32)13-18-8-4-3-5-9-18/h3-11,15,17,21,35H,12-14,16H2,1-2H3,(H,29,33)(H2,26,27,34)/t21-/m0/s1
InChIKeyQPUVYSZXWUYFKB-NRFANRHFSA-N
MW494.55 g/mol
LogP2.27
Rot. Bonds11

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

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate (PubChem CID 155519168) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate
PubChem CID155519168
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)Cc2ccccc2)nn1)C(=O)NO
InChIInChI=1S/C25H30N6O5/c1-17(2)12-21(24(33)29-35)27-25(34)26-14-20-15-31(30-28-20)22-11-7-6-10-19(22)16-36-23(32)13-18-8-4-3-5-9-18/h3-11,15,17,21,35H,12-14,16H2,1-2H3,(H,29,33)(H2,26,27,34)/t21-/m0/s1
InChIKeyQPUVYSZXWUYFKB-NRFANRHFSA-N
XLogP2.27
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.27
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 2-phenylacetate?
The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate (CID 155519168) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate.
What is the SMILES notation for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate is CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)Cc2ccccc2)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 2-phenylacetate?
The InChIKey is QPUVYSZXWUYFKB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-17(2)12-21(24(33)29-35)27-25(34)26-14-20-15-31(30-28-20)22-11-7-6-10-19(22)16-36-23(32)13-18-8-4-3-5-9-18/h3-11,15,17,21,35H,12-14,16H2,1-2H3,(H,29,33)(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 2-phenylacetate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate has a molecular weight of 494.55 g/mol, XLogP of 2.27, 11 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 2-phenylacetate is sourced from PubChem (CID 155519168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).