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

C24H33F14N3O14S3 — CID 102588721

IUPAC2-[[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
SMILESCC(C)(NC(=O)C(COC(F)(F)C(F)(F)C(F)(F)F)CC(CC(OC(F)(F)C(F)(F)C(F)(F)F)C(=O)NC(C)(C)S(=O)(=O)O)C(=O)NC(C)(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C24H33F14N3O14S3/c1-16(2,56(45,46)47)39-13(42)10(8-12(15(44)41-18(5,6)58(51,52)53)55-24(37,38)20(27,28)22(32,33)34)7-11(14(43)40-17(3,4)57(48,49)50)9-54-23(35,36)19(25,26)21(29,30)31/h10-12H,7-9H2,1-6H3,(H,39,42)(H,40,43)(H,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyDJFPSCCIJPWIPP-UHFFFAOYSA-N
MW949.71 g/mol
LogP3.20
Rot. Bonds20

About 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

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 (PubChem CID 102588721) has the molecular formula C24H33F14N3O14S3 and a molecular weight of 949.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID102588721
Molecular FormulaC24H33F14N3O14S3
Molecular Weight949.71 g/mol
Exact Mass949.09
IUPAC Name2-[[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
SMILESCC(C)(NC(=O)C(COC(F)(F)C(F)(F)C(F)(F)F)CC(CC(OC(F)(F)C(F)(F)C(F)(F)F)C(=O)NC(C)(C)S(=O)(=O)O)C(=O)NC(C)(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C24H33F14N3O14S3/c1-16(2,56(45,46)47)39-13(42)10(8-12(15(44)41-18(5,6)58(51,52)53)55-24(37,38)20(27,28)22(32,33)34)7-11(14(43)40-17(3,4)57(48,49)50)9-54-23(35,36)19(25,26)21(29,30)31/h10-12H,7-9H2,1-6H3,(H,39,42)(H,40,43)(H,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyDJFPSCCIJPWIPP-UHFFFAOYSA-N
XLogP3.20
TPSA268.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.71
LogP ≤ 53.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethanol
CID 139483924
1,1,2,2,3,3,3-heptafluoropropyl methyl carbonate
CID 23432502
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl hydrogen sulfate
CID 175164500
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(2-methylpropoxy)hexane
CID 19797730
N-[3-(dimethylamino)propyl]-3,3,3-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanamide
CID 160669563
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid
CID 134187116
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(NC(=O)C(COC(F)(F)C(F)(F)C(F)(F)F)CC(CC(OC(F)(F)C(F)(F)C(F)(F)F)C(=O)NC(C)(C)S(=O)(=O)O)C(=O)NC(C)(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is DJFPSCCIJPWIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F14N3O14S3/c1-16(2,56(45,46)47)39-13(42)10(8-12(15(44)41-18(5,6)58(51,52)53)55-24(37,38)20(27,28)22(32,33)34)7-11(14(43)40-17(3,4)57(48,49)50)9-54-23(35,36)19(25,26)21(29,30)31/h10-12H,7-9H2,1-6H3,(H,39,42)(H,40,43)(H,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53).
What are the key properties of 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?
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 has a molecular weight of 949.71 g/mol, XLogP of 3.20, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102588721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).