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

C25H30N6O6 — CID 155535841

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C25H30N6O6/c1-16(2)12-20(23(32)29-35)27-25(34)26-13-18-14-31(30-28-18)21-10-6-4-8-17(21)15-37-24(33)19-9-5-7-11-22(19)36-3/h4-11,14,16,20,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t20-/m0/s1
InChIKeyDUUIIYSIDUKKQO-FQEVSTJZSA-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 2-methoxybenzoate

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate (PubChem CID 155535841) 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 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate
PubChem CID155535841
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 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C25H30N6O6/c1-16(2)12-20(23(32)29-35)27-25(34)26-13-18-14-31(30-28-18)21-10-6-4-8-17(21)15-37-24(33)19-9-5-7-11-22(19)36-3/h4-11,14,16,20,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t20-/m0/s1
InChIKeyDUUIIYSIDUKKQO-FQEVSTJZSA-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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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-methoxybenzoate?
The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate (CID 155535841) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-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 2-methoxybenzoate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate is COc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1.
What is the InChIKey of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate?
The InChIKey is DUUIIYSIDUKKQO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O6/c1-16(2)12-20(23(32)29-35)27-25(34)26-13-18-14-31(30-28-18)21-10-6-4-8-17(21)15-37-24(33)19-9-5-7-11-22(19)36-3/h4-11,14,16,20,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/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 2-methoxybenzoate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-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 2-methoxybenzoate is sourced from PubChem (CID 155535841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).