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

C34H35ClN5O5S+ — CID 71454216

IUPACpropan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCc1csc2n1cc(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)[n+]2Cc1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN5O5S/c1-21(2)45-32(43)25-8-12-27(13-9-25)37-33(44)38-30(16-23-6-14-29(41)15-7-23)31(42)36-17-28-19-39-22(3)20-46-34(39)40(28)18-24-4-10-26(35)11-5-24/h4-15,19-21,30H,16-18H2,1-3H3,(H3-,36,37,38,41,42,43,44)/p+1/t30-/m0/s1
InChIKeyXCBLMGUSEAEAND-PMERELPUSA-O
MW661.20 g/mol
LogP5.62
Rot. Bonds11

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

propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 71454216) has the molecular formula C34H35ClN5O5S+ and a molecular weight of 661.20 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID71454216
Molecular FormulaC34H35ClN5O5S+
Molecular Weight661.20 g/mol
Exact Mass660.20
IUPAC Namepropan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCc1csc2n1cc(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)[n+]2Cc1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN5O5S/c1-21(2)45-32(43)25-8-12-27(13-9-25)37-33(44)38-30(16-23-6-14-29(41)15-7-23)31(42)36-17-28-19-39-22(3)20-46-34(39)40(28)18-24-4-10-26(35)11-5-24/h4-15,19-21,30H,16-18H2,1-3H3,(H3-,36,37,38,41,42,43,44)/p+1/t30-/m0/s1
InChIKeyXCBLMGUSEAEAND-PMERELPUSA-O
XLogP5.62
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 71454216) is propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is Cc1csc2n1cc(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)[n+]2Cc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is XCBLMGUSEAEAND-PMERELPUSA-O. The full InChI is InChI=1S/C34H34ClN5O5S/c1-21(2)45-32(43)25-8-12-27(13-9-25)37-33(44)38-30(16-23-6-14-29(41)15-7-23)31(42)36-17-28-19-39-22(3)20-46-34(39)40(28)18-24-4-10-26(35)11-5-24/h4-15,19-21,30H,16-18H2,1-3H3,(H3-,36,37,38,41,42,43,44)/p+1/t30-/m0/s1.
What are the key properties of propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 661.20 g/mol, XLogP of 5.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-1-[[7-[(4-chlorophenyl)methyl]-3-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 71454216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).