2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid

C45H65F22N5O22S5 — CID 101031809

IUPAC2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)NC(=O)C(CC(CC(CC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O)CC(CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C45H65F22N5O22S5/c1-31(2,16-95(78,79)80)68-26(73)21(12-23(28(75)70-33(5,6)18-97(84,85)86)14-25(30(77)72-35(9,10)20-99(90,91)92)37(47,41(55,56)57)94-45(66,67)39(50,51)43(61,62)63)11-22(27(74)69-32(3,4)17-96(81,82)83)13-24(29(76)71-34(7,8)19-98(87,88)89)15-36(46,40(52,53)54)93-44(64,65)38(48,49)42(58,59)60/h21-25H,11-20H2,1-10H3,(H,68,73)(H,69,74)(H,70,75)(H,71,76)(H,72,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)
InChIKeyWMSGVGFPGVEHRX-UHFFFAOYSA-N
MW1606.32 g/mol
LogP6.00
Rot. Bonds37

About 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid

2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid (PubChem CID 101031809) has the molecular formula C45H65F22N5O22S5 and a molecular weight of 1606.32 g/mol. Its IUPAC name is 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid
PubChem CID101031809
Molecular FormulaC45H65F22N5O22S5
Molecular Weight1606.32 g/mol
Exact Mass1605.24
IUPAC Name2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)NC(=O)C(CC(CC(CC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O)CC(CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C45H65F22N5O22S5/c1-31(2,16-95(78,79)80)68-26(73)21(12-23(28(75)70-33(5,6)18-97(84,85)86)14-25(30(77)72-35(9,10)20-99(90,91)92)37(47,41(55,56)57)94-45(66,67)39(50,51)43(61,62)63)11-22(27(74)69-32(3,4)17-96(81,82)83)13-24(29(76)71-34(7,8)19-98(87,88)89)15-36(46,40(52,53)54)93-44(64,65)38(48,49)42(58,59)60/h21-25H,11-20H2,1-10H3,(H,68,73)(H,69,74)(H,70,75)(H,71,76)(H,72,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)
InChIKeyWMSGVGFPGVEHRX-UHFFFAOYSA-N
XLogP6.00
TPSA435.81 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.32
LogP ≤ 56.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
trimethyl-[2-[8,9,9,9-tetrafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-2-[5,6,6,6-tetrafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-2,4-bis[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-4,6-bis[2-(trimethylazaniumyl)ethoxycarbonyl]nonanoyl]oxyethyl]azanium
CID 101031810
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
CID 170108778
2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 159773219
2-[[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-[2-(1,1,2,2,3,3,3-heptafluoropropoxymethyl)-3-oxo-3-(2-sulfopropan-2-ylamino)propyl]-5-oxo-5-(2-sulfopropan-2-ylamino)pentanoyl]amino]propane-2-sulfonic acid
CID 102588721
2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 156681882
methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 163477693
2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 126640971
2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
CID 122456553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid (CID 101031809) is 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)NC(=O)C(CC(CC(CC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O)CC(CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid?
The InChIKey is WMSGVGFPGVEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65F22N5O22S5/c1-31(2,16-95(78,79)80)68-26(73)21(12-23(28(75)70-33(5,6)18-97(84,85)86)14-25(30(77)72-35(9,10)20-99(90,91)92)37(47,41(55,56)57)94-45(66,67)39(50,51)43(61,62)63)11-22(27(74)69-32(3,4)17-96(81,82)83)13-24(29(76)71-34(7,8)19-98(87,88)89)15-36(46,40(52,53)54)93-44(64,65)38(48,49)42(58,59)60/h21-25H,11-20H2,1-10H3,(H,68,73)(H,69,74)(H,70,75)(H,71,76)(H,72,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92).
What are the key properties of 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid?
2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid has a molecular weight of 1606.32 g/mol, XLogP of 6.00, 37 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 101031809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).