propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate

C34H35FN5O5S+ — CID 11513321

IUPACpropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate
SMILESCc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3ccccc3F)c2s1
InChIInChI=1S/C34H34FN5O5S/c1-21(2)45-32(43)24-10-12-26(13-11-24)37-33(44)40(30(31(36)42)16-23-8-14-28(41)15-9-23)20-27-19-38-17-22(3)46-34(38)39(27)18-25-6-4-5-7-29(25)35/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,36,37,41,42,43,44)/p+1/t30-/m0/s1
InChIKeyZTZCDWWKLBCWFG-PMERELPUSA-O
MW644.75 g/mol
LogP5.19
Rot. Bonds11

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

propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate (PubChem CID 11513321) has the molecular formula C34H35FN5O5S+ and a molecular weight of 644.75 g/mol. Its IUPAC name is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate
PubChem CID11513321
Molecular FormulaC34H35FN5O5S+
Molecular Weight644.75 g/mol
Exact Mass644.23
IUPAC Namepropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate
SMILESCc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3ccccc3F)c2s1
InChIInChI=1S/C34H34FN5O5S/c1-21(2)45-32(43)24-10-12-26(13-11-24)37-33(44)40(30(31(36)42)16-23-8-14-28(41)15-9-23)20-27-19-38-17-22(3)46-34(38)39(27)18-25-6-4-5-7-29(25)35/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,36,37,41,42,43,44)/p+1/t30-/m0/s1
InChIKeyZTZCDWWKLBCWFG-PMERELPUSA-O
XLogP5.19
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate (CID 11513321) is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate is Cc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3ccccc3F)c2s1.
What is the InChIKey of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?
The InChIKey is ZTZCDWWKLBCWFG-PMERELPUSA-O. The full InChI is InChI=1S/C34H34FN5O5S/c1-21(2)45-32(43)24-10-12-26(13-11-24)37-33(44)40(30(31(36)42)16-23-8-14-28(41)15-9-23)20-27-19-38-17-22(3)46-34(38)39(27)18-25-6-4-5-7-29(25)35/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,36,37,41,42,43,44)/p+1/t30-/m0/s1.
What are the key properties of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?
propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate has a molecular weight of 644.75 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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]-[[7-[(2-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 11513321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).