benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate

C32H36F2N4O4 — CID 87193235

IUPACbenzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)[C@@H](NC[C@@H](O)CN(O)C(=O)OCc1ccccc1)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C32H36F2N4O4/c1-32(2,3)29(35-17-25(39)19-38(41)31(40)42-21-23-12-8-5-9-13-23)30-36-28(26-16-24(33)14-15-27(26)34)20-37(30)18-22-10-6-4-7-11-22/h4-16,20,25,29,35,39,41H,17-19,21H2,1-3H3/t25-,29+/m1/s1
InChIKeyISKKVALBOUBWAB-IRPSRAIASA-N
MW578.66 g/mol
LogP5.94
Rot. Bonds11

About benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate

benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate (PubChem CID 87193235) has the molecular formula C32H36F2N4O4 and a molecular weight of 578.66 g/mol. Its IUPAC name is benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate
PubChem CID87193235
Molecular FormulaC32H36F2N4O4
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Namebenzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)[C@@H](NC[C@@H](O)CN(O)C(=O)OCc1ccccc1)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C32H36F2N4O4/c1-32(2,3)29(35-17-25(39)19-38(41)31(40)42-21-23-12-8-5-9-13-23)30-36-28(26-16-24(33)14-15-27(26)34)20-37(30)18-22-10-6-4-7-11-22/h4-16,20,25,29,35,39,41H,17-19,21H2,1-3H3/t25-,29+/m1/s1
InChIKeyISKKVALBOUBWAB-IRPSRAIASA-N
XLogP5.94
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate?
The IUPAC name of benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate (CID 87193235) is benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate.
What is the SMILES notation for benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate?
The canonical SMILES for benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate is CC(C)(C)[C@@H](NC[C@@H](O)CN(O)C(=O)OCc1ccccc1)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate?
The InChIKey is ISKKVALBOUBWAB-IRPSRAIASA-N. The full InChI is InChI=1S/C32H36F2N4O4/c1-32(2,3)29(35-17-25(39)19-38(41)31(40)42-21-23-12-8-5-9-13-23)30-36-28(26-16-24(33)14-15-27(26)34)20-37(30)18-22-10-6-4-7-11-22/h4-16,20,25,29,35,39,41H,17-19,21H2,1-3H3/t25-,29+/m1/s1.
What are the key properties of benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate?
benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate has a molecular weight of 578.66 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate is sourced from PubChem (CID 87193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).