[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate

C20H23N3O7S — CID 40834225

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-14(21-19(25)17-5-4-12-29-17)20(26)30-13-18(24)22-15-6-8-16(9-7-15)31(27,28)23-10-2-3-11-23/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,21,25)(H,22,24)/t14-/m1/s1
InChIKeyBMGQPENPGVDIDG-CQSZACIVSA-N
MW449.49 g/mol
LogP1.36
Rot. Bonds8

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate (PubChem CID 40834225) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate
PubChem CID40834225
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-14(21-19(25)17-5-4-12-29-17)20(26)30-13-18(24)22-15-6-8-16(9-7-15)31(27,28)23-10-2-3-11-23/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,21,25)(H,22,24)/t14-/m1/s1
InChIKeyBMGQPENPGVDIDG-CQSZACIVSA-N
XLogP1.36
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(furan-2-carbonylamino)propanoate
CID 42971861
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] furan-2-carboxylate
CID 2715180
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2391025
N-[(2S)-1-[4-(4-benzylpiperidin-1-yl)sulfonylanilino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 26007431
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 2329057
N-[1-oxo-1-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-yl]furan-2-carboxamide
CID 4885012
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2110544
N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide
CID 29443018
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
N-[(1S)-2-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 92501919
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate (CID 40834225) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate is C[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is BMGQPENPGVDIDG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-14(21-19(25)17-5-4-12-29-17)20(26)30-13-18(24)22-15-6-8-16(9-7-15)31(27,28)23-10-2-3-11-23/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,21,25)(H,22,24)/t14-/m1/s1.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 449.49 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 40834225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).