2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide

C36H59F9N12O9S9 — CID 170416751

IUPAC2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide
SMILESCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NCCCCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NCCCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NC
InChIInChI=1S/C36H59F9N12O9S9/c1-46-19(58)31(40,13-70)55-25(64)35(44,17-74)53-23(62)29(38,11-68)50-8-4-3-6-48-20(59)32(41,14-71)57-27(66)36(45,18-75)54-24(63)30(39,12-69)51-9-5-7-49-21(60)33(42,15-72)56-26(65)34(43,16-73)52-22(61)28(37,10-67)47-2/h47,50-51,67-75H,3-18H2,1-2H3,(H,46,58)(H,48,59)(H,49,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)
InChIKeyQWVFHNRROCLLNX-UHFFFAOYSA-N
MW1263.53 g/mol
LogP-2.41
Rot. Bonds36

About 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide

2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide (PubChem CID 170416751) has the molecular formula C36H59F9N12O9S9 and a molecular weight of 1263.53 g/mol. Its IUPAC name is 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide
PubChem CID170416751
Molecular FormulaC36H59F9N12O9S9
Molecular Weight1263.53 g/mol
Exact Mass1262.19
IUPAC Name2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide
SMILESCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NCCCCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NCCCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NC
InChIInChI=1S/C36H59F9N12O9S9/c1-46-19(58)31(40,13-70)55-25(64)35(44,17-74)53-23(62)29(38,11-68)50-8-4-3-6-48-20(59)32(41,14-71)57-27(66)36(45,18-75)54-24(63)30(39,12-69)51-9-5-7-49-21(60)33(42,15-72)56-26(65)34(43,16-73)52-22(61)28(37,10-67)47-2/h47,50-51,67-75H,3-18H2,1-2H3,(H,46,58)(H,48,59)(H,49,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)
InChIKeyQWVFHNRROCLLNX-UHFFFAOYSA-N
XLogP-2.41
TPSA297.99 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.53
LogP ≤ 5-2.41
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide
CID 139292570
(2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide
CID 139292695
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-decyl-2,2-bis(trifluoromethyl)butanamide
CID 5023706
N-(4-hydroxybutyl)-2-methyl-2-(methylamino)propanamide
CID 106842052
(2R)-N,2-dimethyl-2-[[(2R)-2-methyl-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide
CID 139292410
2,2,2-trifluoro-N-(3-formamidopropyl)acetamide
CID 110461270
2,2,2-trifluoro-N-[3-(methoxyamino)propyl]acetamide
CID 130627633
5-(2,2-dimethylpropanoylamino)-N,2,2-trimethylpentanamide
CID 134364568
2,2,3,3-tetrafluoro-N-(4-hydroxybutyl)propanamide
CID 107168274

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide?
The IUPAC name of 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide (CID 170416751) is 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide is CNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NCCCCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NCCCNC(=O)C(F)(CS)NC(=O)C(F)(CS)NC(=O)C(F)(CS)NC.
What is the InChIKey of 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide?
The InChIKey is QWVFHNRROCLLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59F9N12O9S9/c1-46-19(58)31(40,13-70)55-25(64)35(44,17-74)53-23(62)29(38,11-68)50-8-4-3-6-48-20(59)32(41,14-71)57-27(66)36(45,18-75)54-24(63)30(39,12-69)51-9-5-7-49-21(60)33(42,15-72)56-26(65)34(43,16-73)52-22(61)28(37,10-67)47-2/h47,50-51,67-75H,3-18H2,1-2H3,(H,46,58)(H,48,59)(H,49,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66).
What are the key properties of 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide?
2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide has a molecular weight of 1263.53 g/mol, XLogP of -2.41, 36 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[4-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 170416751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).