cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide

C39H40IN5O5S2 — CID 45266399

IUPACcyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide
SMILESCc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)n(Cc3ccc4ccccc4c3)c2s1.[I-]
InChIInChI=1S/C39H39N5O5S2.HI/c1-25-22-43-24-30(44(39(43)50-25)23-27-11-14-28-7-5-6-8-29(28)19-27)21-40-36(46)33(20-26-12-15-31(45)16-13-26)41-38(48)42-35-18-17-34(51-35)37(47)49-32-9-3-2-4-10-32;/h5-8,11-19,22,24,32-33H,2-4,9-10,20-21,23H2,1H3,(H3-,40,41,42,45,46,47,48);1H/t33-;/m0./s1
InChIKeyUEQNXYHNQAZVTO-WAQYZQTGSA-N
MW849.82 g/mol
LogP4.11
Rot. Bonds11

About cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide

cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide (PubChem CID 45266399) has the molecular formula C39H40IN5O5S2 and a molecular weight of 849.82 g/mol. Its IUPAC name is cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide.

Molecular Properties

Compound Namecyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide
PubChem CID45266399
Molecular FormulaC39H40IN5O5S2
Molecular Weight849.82 g/mol
Exact Mass849.15
IUPAC Namecyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide
SMILESCc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)n(Cc3ccc4ccccc4c3)c2s1.[I-]
InChIInChI=1S/C39H39N5O5S2.HI/c1-25-22-43-24-30(44(39(43)50-25)23-27-11-14-28-7-5-6-8-29(28)19-27)21-40-36(46)33(20-26-12-15-31(45)16-13-26)41-38(48)42-35-18-17-34(51-35)37(47)49-32-9-3-2-4-10-32;/h5-8,11-19,22,24,32-33H,2-4,9-10,20-21,23H2,1H3,(H3-,40,41,42,45,46,47,48);1H/t33-;/m0./s1
InChIKeyUEQNXYHNQAZVTO-WAQYZQTGSA-N
XLogP4.11
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.82
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide?
The IUPAC name of cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide (CID 45266399) is cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide.
What is the SMILES notation for cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide?
The canonical SMILES for cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide is Cc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)n(Cc3ccc4ccccc4c3)c2s1.[I-].
What is the InChIKey of cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide?
The InChIKey is UEQNXYHNQAZVTO-WAQYZQTGSA-N. The full InChI is InChI=1S/C39H39N5O5S2.HI/c1-25-22-43-24-30(44(39(43)50-25)23-27-11-14-28-7-5-6-8-29(28)19-27)21-40-36(46)33(20-26-12-15-31(45)16-13-26)41-38(48)42-35-18-17-34(51-35)37(47)49-32-9-3-2-4-10-32;/h5-8,11-19,22,24,32-33H,2-4,9-10,20-21,23H2,1H3,(H3-,40,41,42,45,46,47,48);1H/t33-;/m0./s1.
What are the key properties of cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide?
cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide has a molecular weight of 849.82 g/mol, XLogP of 4.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate iodide is sourced from PubChem (CID 45266399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).