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

C43H57F5N6O8 — CID 161410792

IUPACN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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)C2CC2)C1)Cc1ccccc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)C2CC2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32FN3O4.C18H24FN3O2.C2HF3O2/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15;19-16-4-2-1-3-13(16)9-14(20)10-17(23)22-8-7-15(11-22)21-18(24)12-5-6-12;3-2(4,5)1(6)7/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30);1-4,12,14-15H,5-11,20H2,(H,21,24);(H,6,7)/t17-,18+;14-,15+;/m01./s1
InChIKeyAVLFVUGXQFBOSG-WYXHYIBISA-N
MW880.95 g/mol
LogP4.62
Rot. Bonds13

About N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 161410792) has the molecular formula C43H57F5N6O8 and a molecular weight of 880.95 g/mol. Its IUPAC name is N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID161410792
Molecular FormulaC43H57F5N6O8
Molecular Weight880.95 g/mol
Exact Mass880.42
IUPAC NameN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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)C2CC2)C1)Cc1ccccc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)C2CC2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32FN3O4.C18H24FN3O2.C2HF3O2/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15;19-16-4-2-1-3-13(16)9-14(20)10-17(23)22-8-7-15(11-22)21-18(24)12-5-6-12;3-2(4,5)1(6)7/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30);1-4,12,14-15H,5-11,20H2,(H,21,24);(H,6,7)/t17-,18+;14-,15+;/m01./s1
InChIKeyAVLFVUGXQFBOSG-WYXHYIBISA-N
XLogP4.62
TPSA200.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500880.95
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 161410792) is N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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)C2CC2)C1)Cc1ccccc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)C2CC2)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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is AVLFVUGXQFBOSG-WYXHYIBISA-N. The full InChI is InChI=1S/C23H32FN3O4.C18H24FN3O2.C2HF3O2/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15;19-16-4-2-1-3-13(16)9-14(20)10-17(23)22-8-7-15(11-22)21-18(24)12-5-6-12;3-2(4,5)1(6)7/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30);1-4,12,14-15H,5-11,20H2,(H,21,24);(H,6,7)/t17-,18+;14-,15+;/m01./s1.
What are the key properties of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 880.95 g/mol, XLogP of 4.62, 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]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161410792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).