propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

C30H32F3N5O7S — CID 11498402

IUPACpropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
SMILESCc1cn2c(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](C)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H31N5O5S.C2HF3O2/c1-17(2)38-26(36)20-7-9-21(10-8-20)30-27(37)33(16-22-15-31(4)28-32(22)14-18(3)39-28)24(25(29)35)13-19-5-11-23(34)12-6-19;3-2(4,5)1(6)7/h5-12,14-15,17,24H,13,16H2,1-4H3,(H3-,29,30,34,35,36,37);(H,6,7)/t24-;/m0./s1
InChIKeyIQQNHJVOLRJXCZ-JIDHJSLPSA-N
MW663.68 g/mol
LogP2.83
Rot. Bonds9

About propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (PubChem CID 11498402) has the molecular formula C30H32F3N5O7S and a molecular weight of 663.68 g/mol. Its IUPAC name is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
PubChem CID11498402
Molecular FormulaC30H32F3N5O7S
Molecular Weight663.68 g/mol
Exact Mass663.20
IUPAC Namepropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
SMILESCc1cn2c(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](C)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H31N5O5S.C2HF3O2/c1-17(2)38-26(36)20-7-9-21(10-8-20)30-27(37)33(16-22-15-31(4)28-32(22)14-18(3)39-28)24(25(29)35)13-19-5-11-23(34)12-6-19;3-2(4,5)1(6)7/h5-12,14-15,17,24H,13,16H2,1-4H3,(H3-,29,30,34,35,36,37);(H,6,7)/t24-;/m0./s1
InChIKeyIQQNHJVOLRJXCZ-JIDHJSLPSA-N
XLogP2.83
TPSA170.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.68
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
The IUPAC name of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (CID 11498402) is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.
What is the SMILES notation for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
The canonical SMILES for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is Cc1cn2c(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](C)c2s1.O=C([O-])C(F)(F)F.
What is the InChIKey of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
The InChIKey is IQQNHJVOLRJXCZ-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H31N5O5S.C2HF3O2/c1-17(2)38-26(36)20-7-9-21(10-8-20)30-27(37)33(16-22-15-31(4)28-32(22)14-18(3)39-28)24(25(29)35)13-19-5-11-23(34)12-6-19;3-2(4,5)1(6)7/h5-12,14-15,17,24H,13,16H2,1-4H3,(H3-,29,30,34,35,36,37);(H,6,7)/t24-;/m0./s1.
What are the key properties of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 663.68 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-5-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11498402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).