propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate

C36H36F3N5O7S — CID 71496983

IUPACpropan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
SMILESCc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(Cc3ccccc3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H35N5O5S.C2HF3O2/c1-22(2)44-32(42)26-11-13-27(14-12-26)36-33(43)37-30(17-24-9-15-29(40)16-10-24)31(41)35-18-28-21-38-19-23(3)45-34(38)39(28)20-25-7-5-4-6-8-25;3-2(4,5)1(6)7/h4-16,19,21-22,30H,17-18,20H2,1-3H3,(H3-,35,36,37,40,41,42,43);(H,6,7)/t30-;/m0./s1
InChIKeyQENYNZFTWKSMCZ-CZCBIWLKSA-N
MW739.77 g/mol
LogP4.26
Rot. Bonds11

About propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate

propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (PubChem CID 71496983) has the molecular formula C36H36F3N5O7S and a molecular weight of 739.77 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
PubChem CID71496983
Molecular FormulaC36H36F3N5O7S
Molecular Weight739.77 g/mol
Exact Mass739.23
IUPAC Namepropan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
SMILESCc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(Cc3ccccc3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H35N5O5S.C2HF3O2/c1-22(2)44-32(42)26-11-13-27(14-12-26)36-33(43)37-30(17-24-9-15-29(40)16-10-24)31(41)35-18-28-21-38-19-23(3)45-34(38)39(28)20-25-7-5-4-6-8-25;3-2(4,5)1(6)7/h4-16,19,21-22,30H,17-18,20H2,1-3H3,(H3-,35,36,37,40,41,42,43);(H,6,7)/t30-;/m0./s1
InChIKeyQENYNZFTWKSMCZ-CZCBIWLKSA-N
XLogP4.26
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.77
LogP ≤ 54.26
H-Bond Donors ≤ 54
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-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
The IUPAC name of propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (CID 71496983) is propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate.
What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
The canonical SMILES for propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate is Cc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(Cc3ccccc3)c2s1.O=C([O-])C(F)(F)F.
What is the InChIKey of propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
The InChIKey is QENYNZFTWKSMCZ-CZCBIWLKSA-N. The full InChI is InChI=1S/C34H35N5O5S.C2HF3O2/c1-22(2)44-32(42)26-11-13-27(14-12-26)36-33(43)37-30(17-24-9-15-29(40)16-10-24)31(41)35-18-28-21-38-19-23(3)45-34(38)39(28)20-25-7-5-4-6-8-25;3-2(4,5)1(6)7/h4-16,19,21-22,30H,17-18,20H2,1-3H3,(H3-,35,36,37,40,41,42,43);(H,6,7)/t30-;/m0./s1.
What are the key properties of propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 739.77 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 71496983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).