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

C23H19N7O4S4 — CID 150332644

IUPACcyanomethyl (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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nc(-c2nc(-c3nc(-c4nc(C#N)cs4)cs3)cs2)cs1)C(=O)OCC#N
InChIInChI=1S/C23H19N7O4S4/c1-23(2,3)34-22(32)30-13(21(31)33-5-4-24)6-17-27-14(9-35-17)19-29-16(11-37-19)20-28-15(10-38-20)18-26-12(7-25)8-36-18/h8-11,13H,5-6H2,1-3H3,(H,30,32)/t13-/m0/s1
InChIKeyGPZRRWGXOHRQRQ-ZDUSSCGKSA-N
MW585.72 g/mol
LogP4.89
Rot. Bonds8

About 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

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 (PubChem CID 150332644) has the molecular formula C23H19N7O4S4 and a molecular weight of 585.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyanomethyl (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
PubChem CID150332644
Molecular FormulaC23H19N7O4S4
Molecular Weight585.72 g/mol
Exact Mass585.04
IUPAC Namecyanomethyl (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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nc(-c2nc(-c3nc(-c4nc(C#N)cs4)cs3)cs2)cs1)C(=O)OCC#N
InChIInChI=1S/C23H19N7O4S4/c1-23(2,3)34-22(32)30-13(21(31)33-5-4-24)6-17-27-14(9-35-17)19-29-16(11-37-19)20-28-15(10-38-20)18-26-12(7-25)8-36-18/h8-11,13H,5-6H2,1-3H3,(H,30,32)/t13-/m0/s1
InChIKeyGPZRRWGXOHRQRQ-ZDUSSCGKSA-N
XLogP4.89
TPSA163.77 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313644
3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313696
tert-butyl (2S)-3-(2-cyano-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151576129
tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146331388
tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 153321511
2-[6-[2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxylic acid
CID 146313590
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
tert-butyl N-[2-[4-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 24895318
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](Cc1nc(-c2nc(-c3nc(-c4nc(C#N)cs4)cs3)cs2)cs1)C(=O)OCC#N.
What is the InChIKey of 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?
The InChIKey is GPZRRWGXOHRQRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19N7O4S4/c1-23(2,3)34-22(32)30-13(21(31)33-5-4-24)6-17-27-14(9-35-17)19-29-16(11-37-19)20-28-15(10-38-20)18-26-12(7-25)8-36-18/h8-11,13H,5-6H2,1-3H3,(H,30,32)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 585.72 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150332644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).