N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C49H57F5N6O8 — CID 159286230

IUPACN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O4.C21H24FN3O2.C2HF3O2/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18;22-19-9-5-4-8-16(19)12-17(23)13-20(26)25-11-10-18(14-25)24-21(27)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33);1-9,17-18H,10-14,23H2,(H,24,27);(H,6,7)/t20-,21+;17-,18+;/m01./s1
InChIKeyARBXMWOUPXLEES-QBKUUQCVSA-N
MW953.02 g/mol
LogP6.43
Rot. Bonds13

About N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159286230) has the molecular formula C49H57F5N6O8 and a molecular weight of 953.02 g/mol. Its IUPAC name is N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID159286230
Molecular FormulaC49H57F5N6O8
Molecular Weight953.02 g/mol
Exact Mass952.42
IUPAC NameN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O4.C21H24FN3O2.C2HF3O2/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18;22-19-9-5-4-8-16(19)12-17(23)13-20(26)25-11-10-18(14-25)24-21(27)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33);1-9,17-18H,10-14,23H2,(H,24,27);(H,6,7)/t20-,21+;17-,18+;/m01./s1
InChIKeyARBXMWOUPXLEES-QBKUUQCVSA-N
XLogP6.43
TPSA200.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.02
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

Diprovocim X
CID 164946849
tert-butyl N-[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecylamino]-2-oxoethyl]carbamate
CID 168284386
3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11535361
3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11557081
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11564270
N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11686685
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11700839
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11700841
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11700949
3-[3-[[(2-benzamidoacetyl)-(3-phenylpropyl)amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 21986973
3-[3-[[4-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 21987101
3-[3-[[[(E)-3-phenylprop-2-enoyl]-(3-phenylpropyl)amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 21987124

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 159286230) is N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is ARBXMWOUPXLEES-QBKUUQCVSA-N. The full InChI is InChI=1S/C26H32FN3O4.C21H24FN3O2.C2HF3O2/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18;22-19-9-5-4-8-16(19)12-17(23)13-20(26)25-11-10-18(14-25)24-21(27)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33);1-9,17-18H,10-14,23H2,(H,24,27);(H,6,7)/t20-,21+;17-,18+;/m01./s1.
What are the key properties of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 953.02 g/mol, XLogP of 6.43, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159286230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).