(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid

C25H26N6O7S — CID 135547982

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2nc3ccc(/C=C/CNc4ncc[nH]4)cc3c(=O)[nH]2)C(=O)O)cc1OC
InChIInChI=1S/C25H26N6O7S/c1-37-20-8-6-16(13-21(20)38-2)39(35,36)31-19(24(33)34)14-22-29-18-7-5-15(12-17(18)23(32)30-22)4-3-9-26-25-27-10-11-28-25/h3-8,10-13,19,31H,9,14H2,1-2H3,(H,33,34)(H2,26,27,28)(H,29,30,32)/b4-3+/t19-/m0/s1
InChIKeyFCIFQZPUXIZATJ-RTLBZRNLSA-N
MW554.59 g/mol
LogP1.76
Rot. Bonds12

About (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid

(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid (PubChem CID 135547982) has the molecular formula C25H26N6O7S and a molecular weight of 554.59 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid
PubChem CID135547982
Molecular FormulaC25H26N6O7S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2nc3ccc(/C=C/CNc4ncc[nH]4)cc3c(=O)[nH]2)C(=O)O)cc1OC
InChIInChI=1S/C25H26N6O7S/c1-37-20-8-6-16(13-21(20)38-2)39(35,36)31-19(24(33)34)14-22-29-18-7-5-15(12-17(18)23(32)30-22)4-3-9-26-25-27-10-11-28-25/h3-8,10-13,19,31H,9,14H2,1-2H3,(H,33,34)(H2,26,27,28)(H,29,30,32)/b4-3+/t19-/m0/s1
InChIKeyFCIFQZPUXIZATJ-RTLBZRNLSA-N
XLogP1.76
TPSA188.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 136659884
(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid
CID 135469701
(2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid
CID 135530760
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
5-(1H-imidazol-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 63565237
(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
CID 69227886
(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
CID 135452973
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 20649417
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid (CID 135547982) is (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid is COc1ccc(S(=O)(=O)N[C@@H](Cc2nc3ccc(/C=C/CNc4ncc[nH]4)cc3c(=O)[nH]2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid?
The InChIKey is FCIFQZPUXIZATJ-RTLBZRNLSA-N. The full InChI is InChI=1S/C25H26N6O7S/c1-37-20-8-6-16(13-21(20)38-2)39(35,36)31-19(24(33)34)14-22-29-18-7-5-15(12-17(18)23(32)30-22)4-3-9-26-25-27-10-11-28-25/h3-8,10-13,19,31H,9,14H2,1-2H3,(H,33,34)(H2,26,27,28)(H,29,30,32)/b4-3+/t19-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid?
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid has a molecular weight of 554.59 g/mol, XLogP of 1.76, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-[6-[(E)-3-(1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]propanoic acid is sourced from PubChem (CID 135547982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).