ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate

C30H27F3N4O8S — CID 54533942

IUPACethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2cc3cc(C(N)=NC(=O)OCc4ccccc4)ccc3o2)cc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H27F3N4O8S/c1-2-43-28(39)23(37-46(41,42)30(31,32)33)14-18-8-11-22(12-9-18)35-27(38)25-16-21-15-20(10-13-24(21)45-25)26(34)36-29(40)44-17-19-6-4-3-5-7-19/h3-13,15-16,23,37H,2,14,17H2,1H3,(H,35,38)(H2,34,36,40)/t23-/m0/s1
InChIKeyYYLQBNVZJAIGJE-QHCPKHFHSA-N
MW660.63 g/mol
LogP4.64
Rot. Bonds11

About ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate

ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate (PubChem CID 54533942) has the molecular formula C30H27F3N4O8S and a molecular weight of 660.63 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate
PubChem CID54533942
Molecular FormulaC30H27F3N4O8S
Molecular Weight660.63 g/mol
Exact Mass660.15
IUPAC Nameethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2cc3cc(C(N)=NC(=O)OCc4ccccc4)ccc3o2)cc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H27F3N4O8S/c1-2-43-28(39)23(37-46(41,42)30(31,32)33)14-18-8-11-22(12-9-18)35-27(38)25-16-21-15-20(10-13-24(21)45-25)26(34)36-29(40)44-17-19-6-4-3-5-7-19/h3-13,15-16,23,37H,2,14,17H2,1H3,(H,35,38)(H2,34,36,40)/t23-/m0/s1
InChIKeyYYLQBNVZJAIGJE-QHCPKHFHSA-N
XLogP4.64
TPSA179.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.63
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate?
The IUPAC name of ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate (CID 54533942) is ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2cc3cc(C(N)=NC(=O)OCc4ccccc4)ccc3o2)cc1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate?
The InChIKey is YYLQBNVZJAIGJE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27F3N4O8S/c1-2-43-28(39)23(37-46(41,42)30(31,32)33)14-18-8-11-22(12-9-18)35-27(38)25-16-21-15-20(10-13-24(21)45-25)26(34)36-29(40)44-17-19-6-4-3-5-7-19/h3-13,15-16,23,37H,2,14,17H2,1H3,(H,35,38)(H2,34,36,40)/t23-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate?
ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate has a molecular weight of 660.63 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 54533942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).