cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H21N5O4 — CID 152566135

IUPACcyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCn1c(C#N)nc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC#N)cc21
InChIInChI=1S/C19H21N5O4/c1-19(2,3)28-18(26)23-14(17(25)27-8-7-20)9-12-5-6-13-15(10-12)24(4)16(11-21)22-13/h5-6,10,14H,8-9H2,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyYQNFBRUDQSMATP-AWEZNQCLSA-N
MW383.41 g/mol
LogP1.95
Rot. Bonds5

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

cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 152566135) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID152566135
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Namecyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCn1c(C#N)nc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC#N)cc21
InChIInChI=1S/C19H21N5O4/c1-19(2,3)28-18(26)23-14(17(25)27-8-7-20)9-12-5-6-13-15(10-12)24(4)16(11-21)22-13/h5-6,10,14H,8-9H2,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyYQNFBRUDQSMATP-AWEZNQCLSA-N
XLogP1.95
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(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

Related Compounds

methyl (2R)-3-(3-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129196913
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142434312
3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313580
cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150234945
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146331573
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
cyanomethyl (2S)-3-[4-[4-[4-(4-cyano-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150332644
tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate
CID 166810327
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-phenoxyquinolin-6-yl)propanoate
CID 129369183

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 152566135) is cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cn1c(C#N)nc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC#N)cc21.
What is the InChIKey of cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YQNFBRUDQSMATP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-19(2,3)28-18(26)23-14(17(25)27-8-7-20)9-12-5-6-13-15(10-12)24(4)16(11-21)22-13/h5-6,10,14H,8-9H2,1-4H3,(H,23,26)/t14-/m0/s1.
What are the key properties of cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 383.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-3-(2-cyano-3-methylbenzimidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 152566135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).