tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H28N4O4 — CID 142434312

IUPACtert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCn1c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C21H28N4O4/c1-20(2,3)28-18(26)15(24-19(27)29-21(4,5)6)11-17-23-14-10-13(12-22)8-9-16(14)25(17)7/h8-10,15H,11H2,1-7H3,(H,24,27)/t15-/m0/s1
InChIKeyRTNQISMPFIZVFI-HNNXBMFYSA-N
MW400.48 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 142434312) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID142434312
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCn1c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C21H28N4O4/c1-20(2,3)28-18(26)15(24-19(27)29-21(4,5)6)11-17-23-14-10-13(12-22)8-9-16(14)25(17)7/h8-10,15H,11H2,1-7H3,(H,24,27)/t15-/m0/s1
InChIKeyRTNQISMPFIZVFI-HNNXBMFYSA-N
XLogP3.22
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
CID 83440746
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477623
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 152566135
tert-butyl (2S)-3-(2-cyano-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151576129
ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 171477707
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
CID 65035685
methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530142

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 142434312) is tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cn1c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2cc(C#N)ccc21.
What is the InChIKey of tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RTNQISMPFIZVFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(2,3)28-18(26)15(24-19(27)29-21(4,5)6)11-17-23-14-10-13(12-22)8-9-16(14)25(17)7/h8-10,15H,11H2,1-7H3,(H,24,27)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 400.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 142434312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).