methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate

C28H27N3O4S — CID 135064057

IUPACmethyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@H](/C=C/c1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27N3O4S/c1-35-28(32)27(30-20-22-12-6-3-7-13-22)24(18-17-21-10-4-2-5-11-21)31-36(33,34)25-16-8-14-23-15-9-19-29-26(23)25/h2-19,24,27,30-31H,20H2,1H3/b18-17+/t24-,27-/m0/s1
InChIKeyZSPXWSYBUWQYHZ-PXNDIBKUSA-N
MW501.61 g/mol
LogP3.93
Rot. Bonds10

About methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate

methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate (PubChem CID 135064057) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate
PubChem CID135064057
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Namemethyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@H](/C=C/c1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27N3O4S/c1-35-28(32)27(30-20-22-12-6-3-7-13-22)24(18-17-21-10-4-2-5-11-21)31-36(33,34)25-16-8-14-23-15-9-19-29-26(23)25/h2-19,24,27,30-31H,20H2,1H3/b18-17+/t24-,27-/m0/s1
InChIKeyZSPXWSYBUWQYHZ-PXNDIBKUSA-N
XLogP3.93
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-(2,5-dimethylphenyl)-1-(quinolin-8-ylsulfonyl)pyrrolidine-2-carboxamide
CID 49842897
N-(2-methylcyclohexyl)-2-[methyl(8-quinolylsulfonyl)amino]acetamide
CID 6622896
N-(2-methoxyethyl)quinoline-8-sulfonamide
CID 3452964
N~1~-cyclooctyl-N~2~-methyl-N~2~-(quinolin-8-ylsulfonyl)glycinamide
CID 5307303
N-(3-fluorophenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 5307304
N-cyclohexyl-2-[methyl(quinolin-8-ylsulfonyl)amino]acetamide
CID 5307596
Ethyl 4-[(1-quinolin-8-ylsulfonylpiperidine-4-carbonyl)amino]piperidine-1-carboxylate
CID 5308545
N-{2-[Ethyl(phenyl)amino]ethyl}-1-(quinoline-8-sulfonyl)piperidine-4-carboxamide
CID 5309142
N-benzyl-1-quinolin-8-ylsulfonylpiperidine-4-carboxamide
CID 5309863
N-(2,4-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 16010689
N~1~-(2,5-dimethylphenyl)-N~2~-methyl-N~2~-(quinolin-8-ylsulfonyl)glycinamide
CID 16010695
N-(2,4-dimethylphenyl)-2-[methyl(8-quinolylsulfonyl)amino]acetamide
CID 16010697

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate?
The IUPAC name of methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate (CID 135064057) is methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate.
What is the SMILES notation for methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate?
The canonical SMILES for methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate is COC(=O)[C@@H](NCc1ccccc1)[C@H](/C=C/c1ccccc1)NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate?
The InChIKey is ZSPXWSYBUWQYHZ-PXNDIBKUSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-35-28(32)27(30-20-22-12-6-3-7-13-22)24(18-17-21-10-4-2-5-11-21)31-36(33,34)25-16-8-14-23-15-9-19-29-26(23)25/h2-19,24,27,30-31H,20H2,1H3/b18-17+/t24-,27-/m0/s1.
What are the key properties of methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate?
methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate has a molecular weight of 501.61 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3S)-2-(benzylamino)-5-phenyl-3-(quinolin-8-ylsulfonylamino)pent-4-enoate is sourced from PubChem (CID 135064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).