[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate

C26H30N6O5 — CID 155534393

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)/C=C/c2ccccc2)nn1)C(=O)NO
InChIInChI=1S/C26H30N6O5/c1-18(2)14-22(25(34)30-36)28-26(35)27-15-21-16-32(31-29-21)23-11-7-6-10-20(23)17-37-24(33)13-12-19-8-4-3-5-9-19/h3-13,16,18,22,36H,14-15,17H2,1-2H3,(H,30,34)(H2,27,28,35)/b13-12+/t22-/m0/s1
InChIKeyLOPCOGBTGUDFGY-GNNUASRNSA-N
MW506.56 g/mol
LogP2.74
Rot. Bonds11

About [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 155534393) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate
PubChem CID155534393
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)/C=C/c2ccccc2)nn1)C(=O)NO
InChIInChI=1S/C26H30N6O5/c1-18(2)14-22(25(34)30-36)28-26(35)27-15-21-16-32(31-29-21)23-11-7-6-10-20(23)17-37-24(33)13-12-19-8-4-3-5-9-19/h3-13,16,18,22,36H,14-15,17H2,1-2H3,(H,30,34)(H2,27,28,35)/b13-12+/t22-/m0/s1
InChIKeyLOPCOGBTGUDFGY-GNNUASRNSA-N
XLogP2.74
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-phenylprop-2-enoate?
The IUPAC name of [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) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate is CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)/C=C/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 (E)-3-phenylprop-2-enoate?
The InChIKey is LOPCOGBTGUDFGY-GNNUASRNSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-18(2)14-22(25(34)30-36)28-26(35)27-15-21-16-32(31-29-21)23-11-7-6-10-20(23)17-37-24(33)13-12-19-8-4-3-5-9-19/h3-13,16,18,22,36H,14-15,17H2,1-2H3,(H,30,34)(H2,27,28,35)/b13-12+/t22-/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 (E)-3-phenylprop-2-enoate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 506.56 g/mol, XLogP of 2.74, 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 (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155534393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).