ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate

C24H32N4O5S3 — CID 90665656

IUPACethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2csc(-c3csc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)n3)n2)n1
InChIInChI=1S/C24H32N4O5S3/c1-9-31-21(29)16-12-35-19(27-16)14-10-34-18(25-14)15-11-36-20(26-15)17(13(2)32-23(3,4)5)28-22(30)33-24(6,7)8/h10-13,17H,9H2,1-8H3,(H,28,30)/t13-,17+/m1/s1
InChIKeyWYHPECIHAFPWJZ-DYVFJYSZSA-N
MW552.74 g/mol
LogP6.34
Rot. Bonds8

About ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 90665656) has the molecular formula C24H32N4O5S3 and a molecular weight of 552.74 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID90665656
Molecular FormulaC24H32N4O5S3
Molecular Weight552.74 g/mol
Exact Mass552.15
IUPAC Nameethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2csc(-c3csc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)n3)n2)n1
InChIInChI=1S/C24H32N4O5S3/c1-9-31-21(29)16-12-35-19(27-16)14-10-34-18(25-14)15-11-36-20(26-15)17(13(2)32-23(3,4)5)28-22(30)33-24(6,7)8/h10-13,17H,9H2,1-8H3,(H,28,30)/t13-,17+/m1/s1
InChIKeyWYHPECIHAFPWJZ-DYVFJYSZSA-N
XLogP6.34
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (CID 90665656) is ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2csc(-c3csc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)n3)n2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is WYHPECIHAFPWJZ-DYVFJYSZSA-N. The full InChI is InChI=1S/C24H32N4O5S3/c1-9-31-21(29)16-12-35-19(27-16)14-10-34-18(25-14)15-11-36-20(26-15)17(13(2)32-23(3,4)5)28-22(30)33-24(6,7)8/h10-13,17H,9H2,1-8H3,(H,28,30)/t13-,17+/m1/s1.
What are the key properties of ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 552.74 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90665656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).