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

C29H38F6N6O11S2 — CID 159110828

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(C(=O)O)s1.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H27F3N4O7S.C10H11F3N2O4S/c1-17(2,3)32-15(29)23-8-9(13(28)31-7)24-12(27)10-11(19(20,21)22)25-14(34-10)26-16(30)33-18(4,5)6;1-9(2,3)19-8(18)15-7-14-5(10(11,12)13)4(20-7)6(16)17/h9H,8H2,1-7H3,(H,23,29)(H,24,27)(H,25,26,30);1-3H3,(H,16,17)(H,14,15,18)/t9-;/m0./s1
InChIKeyKELUFTIQTIBXRG-FVGYRXGTSA-N
MW824.78 g/mol
LogP6.51
Rot. Bonds8

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

methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 159110828) has the molecular formula C29H38F6N6O11S2 and a molecular weight of 824.78 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID159110828
Molecular FormulaC29H38F6N6O11S2
Molecular Weight824.78 g/mol
Exact Mass824.19
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(C(=O)O)s1.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H27F3N4O7S.C10H11F3N2O4S/c1-17(2,3)32-15(29)23-8-9(13(28)31-7)24-12(27)10-11(19(20,21)22)25-14(34-10)26-16(30)33-18(4,5)6;1-9(2,3)19-8(18)15-7-14-5(10(11,12)13)4(20-7)6(16)17/h9H,8H2,1-7H3,(H,23,29)(H,24,27)(H,25,26,30);1-3H3,(H,16,17)(H,14,15,18)/t9-;/m0./s1
InChIKeyKELUFTIQTIBXRG-FVGYRXGTSA-N
XLogP6.51
TPSA233.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 159110828) is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(C(=O)O)s1.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KELUFTIQTIBXRG-FVGYRXGTSA-N. The full InChI is InChI=1S/C19H27F3N4O7S.C10H11F3N2O4S/c1-17(2,3)32-15(29)23-8-9(13(28)31-7)24-12(27)10-11(19(20,21)22)25-14(34-10)26-16(30)33-18(4,5)6;1-9(2,3)19-8(18)15-7-14-5(10(11,12)13)4(20-7)6(16)17/h9H,8H2,1-7H3,(H,23,29)(H,24,27)(H,25,26,30);1-3H3,(H,16,17)(H,14,15,18)/t9-;/m0./s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 824.78 g/mol, XLogP of 6.51, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 159110828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).