N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C45H57F9N6O8 — CID 158596652

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32F3N3O4.C19H24F3N3O2.C2HF3O2/c1-24(2,3)34-23(33)29-16(9-15-10-19(26)20(27)12-18(15)25)11-21(31)30-8-4-5-17(30)13-28-22(32)14-6-7-14;20-15-9-17(22)16(21)7-12(15)6-13(23)8-18(26)25-5-1-2-14(25)10-24-19(27)11-3-4-11;3-2(4,5)1(6)7/h10,12,14,16-17H,4-9,11,13H2,1-3H3,(H,28,32)(H,29,33);7,9,11,13-14H,1-6,8,10,23H2,(H,24,27);(H,6,7)/t16-,17+;13-,14+;/m11./s1
InChIKeyVQWNTSPKOKUYMX-AXTUHVFYSA-N
MW980.97 g/mol
LogP5.96
Rot. Bonds15

About N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 158596652) has the molecular formula C45H57F9N6O8 and a molecular weight of 980.97 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID158596652
Molecular FormulaC45H57F9N6O8
Molecular Weight980.97 g/mol
Exact Mass980.41
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32F3N3O4.C19H24F3N3O2.C2HF3O2/c1-24(2,3)34-23(33)29-16(9-15-10-19(26)20(27)12-18(15)25)11-21(31)30-8-4-5-17(30)13-28-22(32)14-6-7-14;20-15-9-17(22)16(21)7-12(15)6-13(23)8-18(26)25-5-1-2-14(25)10-24-19(27)11-3-4-11;3-2(4,5)1(6)7/h10,12,14,16-17H,4-9,11,13H2,1-3H3,(H,28,32)(H,29,33);7,9,11,13-14H,1-6,8,10,23H2,(H,24,27);(H,6,7)/t16-,17+;13-,14+;/m11./s1
InChIKeyVQWNTSPKOKUYMX-AXTUHVFYSA-N
XLogP5.96
TPSA200.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.97
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 158596652) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is VQWNTSPKOKUYMX-AXTUHVFYSA-N. The full InChI is InChI=1S/C24H32F3N3O4.C19H24F3N3O2.C2HF3O2/c1-24(2,3)34-23(33)29-16(9-15-10-19(26)20(27)12-18(15)25)11-21(31)30-8-4-5-17(30)13-28-22(32)14-6-7-14;20-15-9-17(22)16(21)7-12(15)6-13(23)8-18(26)25-5-1-2-14(25)10-24-19(27)11-3-4-11;3-2(4,5)1(6)7/h10,12,14,16-17H,4-9,11,13H2,1-3H3,(H,28,32)(H,29,33);7,9,11,13-14H,1-6,8,10,23H2,(H,24,27);(H,6,7)/t16-,17+;13-,14+;/m11./s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 980.97 g/mol, XLogP of 5.96, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;tert-butyl N-[(2R)-4-[(2S)-2-[(cyclopropanecarbonylamino)methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158596652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).