3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C31H36F2N6O6S — CID 135481795

IUPAC3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-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(CN=C4NC5CCCCC5N4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C31H36F2N6O6S/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/h9-11,14,22-24,38H,5-8,12-13H2,1-4H3,(H,34,41)(H,42,43)(H2,35,36,37)
InChIKeyCTOWYBLIJLDXGS-UHFFFAOYSA-N
MW658.73 g/mol
LogP2.26
Rot. Bonds9

About 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 135481795) has the molecular formula C31H36F2N6O6S and a molecular weight of 658.73 g/mol. Its IUPAC name is 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID135481795
Molecular FormulaC31H36F2N6O6S
Molecular Weight658.73 g/mol
Exact Mass658.24
IUPAC Name3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-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(CN=C4NC5CCCCC5N4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C31H36F2N6O6S/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/h9-11,14,22-24,38H,5-8,12-13H2,1-4H3,(H,34,41)(H,42,43)(H2,35,36,37)
InChIKeyCTOWYBLIJLDXGS-UHFFFAOYSA-N
XLogP2.26
TPSA170.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.73
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-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-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 135481795) is 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-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(CN=C4NC5CCCCC5N4)c(F)cc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is CTOWYBLIJLDXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O6S/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/h9-11,14,22-24,38H,5-8,12-13H2,1-4H3,(H,34,41)(H,42,43)(H2,35,36,37).
What are the key properties of 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 658.73 g/mol, XLogP of 2.26, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)methyl]-6,8-difluoro-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 135481795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).