tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate

C32H36N4O6S — CID 15850721

IUPACtert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCc2cn(Cc3ccccc3)cn2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H36N4O6S/c1-32(2,3)42-31(38)29(35-43(39,40)28-12-8-5-9-13-28)20-33-30(37)25-14-16-27(17-15-25)41-19-18-26-22-36(23-34-26)21-24-10-6-4-7-11-24/h4-17,22-23,29,35H,18-21H2,1-3H3,(H,33,37)/t29-/m0/s1
InChIKeyNPTVMBZRSWXRFD-LJAQVGFWSA-N
MW604.73 g/mol
LogP3.97
Rot. Bonds13

About tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate

tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate (PubChem CID 15850721) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate
PubChem CID15850721
Molecular FormulaC32H36N4O6S
Molecular Weight604.73 g/mol
Exact Mass604.24
IUPAC Nametert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCc2cn(Cc3ccccc3)cn2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H36N4O6S/c1-32(2,3)42-31(38)29(35-43(39,40)28-12-8-5-9-13-28)20-33-30(37)25-14-16-27(17-15-25)41-19-18-26-22-36(23-34-26)21-24-10-6-4-7-11-24/h4-17,22-23,29,35H,18-21H2,1-3H3,(H,33,37)/t29-/m0/s1
InChIKeyNPTVMBZRSWXRFD-LJAQVGFWSA-N
XLogP3.97
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate (CID 15850721) is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate is CC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCc2cn(Cc3ccccc3)cn2)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate?
The InChIKey is NPTVMBZRSWXRFD-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-32(2,3)42-31(38)29(35-43(39,40)28-12-8-5-9-13-28)20-33-30(37)25-14-16-27(17-15-25)41-19-18-26-22-36(23-34-26)21-24-10-6-4-7-11-24/h4-17,22-23,29,35H,18-21H2,1-3H3,(H,33,37)/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate?
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate has a molecular weight of 604.73 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 15850721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).