N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)

C44H70F8N6O10S2 — CID 161486903

About N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)

N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161486903) has the molecular formula C44H70F8N6O10S2 and a molecular weight of 1059.19 g/mol. Its IUPAC name is N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161486903
• Molecular Formula: C44H70F8N6O10S2
• Molecular Weight: 1059.19 g/mol
• Exact Mass: 1058.45
• IUPAC Name: N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)
• SMILES: C.CC(C[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C)N1CCC[C@H]1CNS(C)(=O)=O.CC(C[C@H](N)Cc1ccccc1F)N1CCC[C@H]1CNS(C)(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H36FN3O4S.C17H28FN3O2S.2C2HF3O2.CH4/c1-16(26-12-8-10-19(26)15-24-31(5,28)29)13-18(25-21(27)30-22(2,3)4)14-17-9-6-7-11-20(17)23;1-13(10-15(19)11-14-6-3-4-8-17(14)18)21-9-5-7-16(21)12-20-24(2,22)23;2*3-2(4,5)1(6)7;/h6-7,9,11,16,18-19,24H,8,10,12-15H2,1-5H3,(H,25,27);3-4,6,8,13,15-16,20H,5,7,9-12,19H2,1-2H3;2*(H,6,7);1H4/t16?,18-,19-;13?,15-,16-;;;/m00.../s1
• InChIKey: SDYOXSOFKBAYIB-MQYDXIRWSA-N
• XLogP: 6.44
• TPSA: 237.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.19
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid) (CID 161486903) is N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid) is C.CC(C[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C)N1CCC[C@H]1CNS(C)(=O)=O.CC(C[C@H](N)Cc1ccccc1F)N1CCC[C@H]1CNS(C)(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SDYOXSOFKBAYIB-MQYDXIRWSA-N. The full InChI is InChI=1S/C22H36FN3O4S.C17H28FN3O2S.2C2HF3O2.CH4/c1-16(26-12-8-10-19(26)15-24-31(5,28)29)13-18(25-21(27)30-22(2,3)4)14-17-9-6-7-11-20(17)23;1-13(10-15(19)11-14-6-3-4-8-17(14)18)21-9-5-7-16(21)12-20-24(2,22)23;2*3-2(4,5)1(6)7;/h6-7,9,11,16,18-19,24H,8,10,12-15H2,1-5H3,(H,25,27);3-4,6,8,13,15-16,20H,5,7,9-12,19H2,1-2H3;2*(H,6,7);1H4/t16?,18-,19-;13?,15-,16-;;;/m00.../s1.

What are the key properties of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)?

N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1059.19 g/mol, XLogP of 6.44, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161486903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).