benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H26N4O4 — CID 66938947

IUPACbenzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)c1ncc(-c2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C25H26N4O4/c1-25(2,3)33-24(31)29-20(13-22(30)32-16-18-7-5-4-6-8-18)23-27-15-21(28-23)19-11-9-17(14-26)10-12-19/h4-12,15,20H,13,16H2,1-3H3,(H,27,28)(H,29,31)/t20-/m0/s1
InChIKeyQCRMLKSWEWIGLE-FQEVSTJZSA-N
MW446.51 g/mol
LogP4.65
Rot. Bonds7

About benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 66938947) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID66938947
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namebenzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)c1ncc(-c2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C25H26N4O4/c1-25(2,3)33-24(31)29-20(13-22(30)32-16-18-7-5-4-6-8-18)23-27-15-21(28-23)19-11-9-17(14-26)10-12-19/h4-12,15,20H,13,16H2,1-3H3,(H,27,28)(H,29,31)/t20-/m0/s1
InChIKeyQCRMLKSWEWIGLE-FQEVSTJZSA-N
XLogP4.65
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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 benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 66938947) is benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)c1ncc(-c2ccc(C#N)cc2)[nH]1.
What is the InChIKey of benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QCRMLKSWEWIGLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-25(2,3)33-24(31)29-20(13-22(30)32-16-18-7-5-4-6-8-18)23-27-15-21(28-23)19-11-9-17(14-26)10-12-19/h4-12,15,20H,13,16H2,1-3H3,(H,27,28)(H,29,31)/t20-/m0/s1.
What are the key properties of benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 446.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 66938947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).