3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C27H28F2N6O6S — CID 10188955

IUPAC3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3c(F)c(CNc4ncc[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C27H28F2N6O6S/c1-13-7-14(2)24(15(3)8-13)42(40,41)34-20(26(38)39)11-32-25(37)18-12-35(4)22-16(23(18)36)9-19(28)17(21(22)29)10-33-27-30-5-6-31-27/h5-9,12,20,34H,10-11H2,1-4H3,(H,32,37)(H,38,39)(H2,30,31,33)
InChIKeyWGQSLTCKBANXFU-UHFFFAOYSA-N
MW602.62 g/mol
LogP2.24
Rot. Bonds10

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

3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 10188955) has the molecular formula C27H28F2N6O6S and a molecular weight of 602.62 g/mol. Its IUPAC name is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID10188955
Molecular FormulaC27H28F2N6O6S
Molecular Weight602.62 g/mol
Exact Mass602.18
IUPAC Name3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3c(F)c(CNc4ncc[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C27H28F2N6O6S/c1-13-7-14(2)24(15(3)8-13)42(40,41)34-20(26(38)39)11-32-25(37)18-12-35(4)22-16(23(18)36)9-19(28)17(21(22)29)10-33-27-30-5-6-31-27/h5-9,12,20,34H,10-11H2,1-4H3,(H,32,37)(H,38,39)(H2,30,31,33)
InChIKeyWGQSLTCKBANXFU-UHFFFAOYSA-N
XLogP2.24
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 10188955) is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3c(F)c(CNc4ncc[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is WGQSLTCKBANXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O6S/c1-13-7-14(2)24(15(3)8-13)42(40,41)34-20(26(38)39)11-32-25(37)18-12-35(4)22-16(23(18)36)9-19(28)17(21(22)29)10-33-27-30-5-6-31-27/h5-9,12,20,34H,10-11H2,1-4H3,(H,32,37)(H,38,39)(H2,30,31,33).
What are the key properties of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 602.62 g/mol, XLogP of 2.24, 10 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]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10188955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).