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

C30H32N6O5 — CID 155568667

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccc(-c3ccccc3)cc2)nn1)C(=O)NO
InChIInChI=1S/C30H32N6O5/c1-20(2)16-26(28(37)34-40)32-30(39)31-17-25-18-36(35-33-25)27-11-7-6-10-24(27)19-41-29(38)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,18,20,26,40H,16-17,19H2,1-2H3,(H,34,37)(H2,31,32,39)/t26-/m0/s1
InChIKeyWRIYSSAUUYTGDB-SANMLTNESA-N
MW556.62 g/mol
LogP4.01
Rot. Bonds11

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

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate (PubChem CID 155568667) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 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-phenylbenzoate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate
PubChem CID155568667
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate
SMILESCC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccc(-c3ccccc3)cc2)nn1)C(=O)NO
InChIInChI=1S/C30H32N6O5/c1-20(2)16-26(28(37)34-40)32-30(39)31-17-25-18-36(35-33-25)27-11-7-6-10-24(27)19-41-29(38)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,18,20,26,40H,16-17,19H2,1-2H3,(H,34,37)(H2,31,32,39)/t26-/m0/s1
InChIKeyWRIYSSAUUYTGDB-SANMLTNESA-N
XLogP4.01
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.01
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'}

Analyze [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylbenzoate?
The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate (CID 155568667) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate.
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-phenylbenzoate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate is CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccc(-c3ccccc3)cc2)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 4-phenylbenzoate?
The InChIKey is WRIYSSAUUYTGDB-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N6O5/c1-20(2)16-26(28(37)34-40)32-30(39)31-17-25-18-36(35-33-25)27-11-7-6-10-24(27)19-41-29(38)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,18,20,26,40H,16-17,19H2,1-2H3,(H,34,37)(H2,31,32,39)/t26-/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-phenylbenzoate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-phenylbenzoate has a molecular weight of 556.62 g/mol, XLogP of 4.01, 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 4-phenylbenzoate is sourced from PubChem (CID 155568667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).