cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate

C31H34F3N5O7S2 — CID 11527725

IUPACcyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCc1cn2c(CN(C(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](C)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33N5O5S2.C2HF3O2/c1-18-15-33-20(16-32(2)29(33)40-18)17-34(23(26(30)36)14-19-8-10-21(35)11-9-19)28(38)31-25-13-12-24(41-25)27(37)39-22-6-4-3-5-7-22;3-2(4,5)1(6)7/h8-13,15-16,22-23H,3-7,14,17H2,1-2H3,(H3-,30,31,35,36,37,38);(H,6,7)/t23-;/m0./s1
InChIKeyHVMRLIJDZPSPDS-BQAIUKQQSA-N
MW709.77 g/mol
LogP3.82
Rot. Bonds9

About cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate

cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 11527725) has the molecular formula C31H34F3N5O7S2 and a molecular weight of 709.77 g/mol. Its IUPAC name is cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namecyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID11527725
Molecular FormulaC31H34F3N5O7S2
Molecular Weight709.77 g/mol
Exact Mass709.19
IUPAC Namecyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCc1cn2c(CN(C(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](C)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33N5O5S2.C2HF3O2/c1-18-15-33-20(16-32(2)29(33)40-18)17-34(23(26(30)36)14-19-8-10-21(35)11-9-19)28(38)31-25-13-12-24(41-25)27(37)39-22-6-4-3-5-7-22;3-2(4,5)1(6)7/h8-13,15-16,22-23H,3-7,14,17H2,1-2H3,(H3-,30,31,35,36,37,38);(H,6,7)/t23-;/m0./s1
InChIKeyHVMRLIJDZPSPDS-BQAIUKQQSA-N
XLogP3.82
TPSA170.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.77
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate (CID 11527725) is cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate is Cc1cn2c(CN(C(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](C)c2s1.O=C([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is HVMRLIJDZPSPDS-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H33N5O5S2.C2HF3O2/c1-18-15-33-20(16-32(2)29(33)40-18)17-34(23(26(30)36)14-19-8-10-21(35)11-9-19)28(38)31-25-13-12-24(41-25)27(37)39-22-6-4-3-5-7-22;3-2(4,5)1(6)7/h8-13,15-16,22-23H,3-7,14,17H2,1-2H3,(H3-,30,31,35,36,37,38);(H,6,7)/t23-;/m0./s1.
What are the key properties of cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 709.77 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[[[(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]thiophene-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11527725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).