methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

C19H23F3N4O6S2 — CID 88930736

IUPACmethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H23F3N4O6S2/c1-18(2,3)32-17(30)26-16-25-12(19(20,21)22)11(34-16)14(28)24-9(15(29)31-4)8-23-13(27)10-6-5-7-33-10/h6,9H,5,7-8H2,1-4H3,(H,23,27)(H,24,28)(H,25,26,30)/t9-/m0/s1
InChIKeyRGGDARDNEBNRAV-VIFPVBQESA-N
MW524.54 g/mol
LogP2.92
Rot. Bonds7

About methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88930736) has the molecular formula C19H23F3N4O6S2 and a molecular weight of 524.54 g/mol. Its IUPAC name is methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID88930736
Molecular FormulaC19H23F3N4O6S2
Molecular Weight524.54 g/mol
Exact Mass524.10
IUPAC Namemethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H23F3N4O6S2/c1-18(2,3)32-17(30)26-16-25-12(19(20,21)22)11(34-16)14(28)24-9(15(29)31-4)8-23-13(27)10-6-5-7-33-10/h6,9H,5,7-8H2,1-4H3,(H,23,27)(H,24,28)(H,25,26,30)/t9-/m0/s1
InChIKeyRGGDARDNEBNRAV-VIFPVBQESA-N
XLogP2.92
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88930736) is methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is RGGDARDNEBNRAV-VIFPVBQESA-N. The full InChI is InChI=1S/C19H23F3N4O6S2/c1-18(2,3)32-17(30)26-16-25-12(19(20,21)22)11(34-16)14(28)24-9(15(29)31-4)8-23-13(27)10-6-5-7-33-10/h6,9H,5,7-8H2,1-4H3,(H,23,27)(H,24,28)(H,25,26,30)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 524.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88930736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).