3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

C37H32F2N6O6S — CID 10123020

IUPAC3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1cn(CCc2ccccc2)c2c(F)c(CNc3ncc[nH]3)c(F)cc2c1=O
InChIInChI=1S/C37H32F2N6O6S/c38-30-19-27-33(32(39)28(30)20-43-37-40-16-17-41-37)45(18-15-23-7-3-1-4-8-23)22-29(34(27)46)35(47)42-21-31(36(48)49)44-52(50,51)26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-14,16-17,19,22,31,44H,15,18,20-21H2,(H,42,47)(H,48,49)(H2,40,41,43)
InChIKeyANQQXHODIFDJND-UHFFFAOYSA-N
MW726.76 g/mol
LogP4.69
Rot. Bonds14

About 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (PubChem CID 10123020) has the molecular formula C37H32F2N6O6S and a molecular weight of 726.76 g/mol. Its IUPAC name is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
PubChem CID10123020
Molecular FormulaC37H32F2N6O6S
Molecular Weight726.76 g/mol
Exact Mass726.21
IUPAC Name3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1cn(CCc2ccccc2)c2c(F)c(CNc3ncc[nH]3)c(F)cc2c1=O
InChIInChI=1S/C37H32F2N6O6S/c38-30-19-27-33(32(39)28(30)20-43-37-40-16-17-41-37)45(18-15-23-7-3-1-4-8-23)22-29(34(27)46)35(47)42-21-31(36(48)49)44-52(50,51)26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-14,16-17,19,22,31,44H,15,18,20-21H2,(H,42,47)(H,48,49)(H2,40,41,43)
InChIKeyANQQXHODIFDJND-UHFFFAOYSA-N
XLogP4.69
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.76
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (CID 10123020) is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is O=C(NCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1cn(CCc2ccccc2)c2c(F)c(CNc3ncc[nH]3)c(F)cc2c1=O.
What is the InChIKey of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ANQQXHODIFDJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N6O6S/c38-30-19-27-33(32(39)28(30)20-43-37-40-16-17-41-37)45(18-15-23-7-3-1-4-8-23)22-29(34(27)46)35(47)42-21-31(36(48)49)44-52(50,51)26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-14,16-17,19,22,31,44H,15,18,20-21H2,(H,42,47)(H,48,49)(H2,40,41,43).
What are the key properties of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid has a molecular weight of 726.76 g/mol, XLogP of 4.69, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10123020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).