3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C31H34F2N6O6S — CID 10305065

IUPAC3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-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(CNc4nc5c([nH]4)CCCC5)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C31H34F2N6O6S/c1-15-9-16(2)28(17(3)10-15)46(44,45)38-24(30(42)43)13-34-29(41)20-14-39(4)26-18(27(20)40)11-21(32)19(25(26)33)12-35-31-36-22-7-5-6-8-23(22)37-31/h9-11,14,24,38H,5-8,12-13H2,1-4H3,(H,34,41)(H,42,43)(H2,35,36,37)
InChIKeyWOVXFXFSHRZPLF-UHFFFAOYSA-N
MW656.71 g/mol
LogP3.12
Rot. Bonds10

About 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 10305065) has the molecular formula C31H34F2N6O6S and a molecular weight of 656.71 g/mol. Its IUPAC name is 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID10305065
Molecular FormulaC31H34F2N6O6S
Molecular Weight656.71 g/mol
Exact Mass656.22
IUPAC Name3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-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(CNc4nc5c([nH]4)CCCC5)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C31H34F2N6O6S/c1-15-9-16(2)28(17(3)10-15)46(44,45)38-24(30(42)43)13-34-29(41)20-14-39(4)26-18(27(20)40)11-21(32)19(25(26)33)12-35-31-36-22-7-5-6-8-23(22)37-31/h9-11,14,24,38H,5-8,12-13H2,1-4H3,(H,34,41)(H,42,43)(H2,35,36,37)
InChIKeyWOVXFXFSHRZPLF-UHFFFAOYSA-N
XLogP3.12
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.71
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-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-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 10305065) is 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-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(CNc4nc5c([nH]4)CCCC5)c(F)cc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is WOVXFXFSHRZPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O6S/c1-15-9-16(2)28(17(3)10-15)46(44,45)38-24(30(42)43)13-34-29(41)20-14-39(4)26-18(27(20)40)11-21(32)19(25(26)33)12-35-31-36-22-7-5-6-8-23(22)37-31/h9-11,14,24,38H,5-8,12-13H2,1-4H3,(H,34,41)(H,42,43)(H2,35,36,37).
What are the key properties of 3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[6,8-difluoro-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 656.71 g/mol, XLogP of 3.12, 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-1-methyl-4-oxo-7-[(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10305065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).