3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid

C36H39F3N6O5 — CID 44536536

IUPAC3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-c3cncnc3)c2)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H38N6O3.C2HF3O2/c1-2-38-29-16-27(17-30(18-29)40-13-7-12-33(40)42)34(43)39-31(15-24-8-4-3-5-9-24)32(41)22-35-19-25-10-6-11-26(14-25)28-20-36-23-37-21-28;3-2(4,5)1(6)7/h3-6,8-11,14,16-18,20-21,23,31-32,35,38,41H,2,7,12-13,15,19,22H2,1H3,(H,39,43);(H,6,7)/t31-,32+;/m0./s1
InChIKeyKSNMCFYOHKAZOF-XJEPUKKESA-N
MW692.74 g/mol
LogP4.83
Rot. Bonds13

About 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536536) has the molecular formula C36H39F3N6O5 and a molecular weight of 692.74 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536536
Molecular FormulaC36H39F3N6O5
Molecular Weight692.74 g/mol
Exact Mass692.29
IUPAC Name3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-c3cncnc3)c2)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H38N6O3.C2HF3O2/c1-2-38-29-16-27(17-30(18-29)40-13-7-12-33(40)42)34(43)39-31(15-24-8-4-3-5-9-24)32(41)22-35-19-25-10-6-11-26(14-25)28-20-36-23-37-21-28;3-2(4,5)1(6)7/h3-6,8-11,14,16-18,20-21,23,31-32,35,38,41H,2,7,12-13,15,19,22H2,1H3,(H,39,43);(H,6,7)/t31-,32+;/m0./s1
InChIKeyKSNMCFYOHKAZOF-XJEPUKKESA-N
XLogP4.83
TPSA156.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.74
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid (CID 44536536) is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-c3cncnc3)c2)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KSNMCFYOHKAZOF-XJEPUKKESA-N. The full InChI is InChI=1S/C34H38N6O3.C2HF3O2/c1-2-38-29-16-27(17-30(18-29)40-13-7-12-33(40)42)34(43)39-31(15-24-8-4-3-5-9-24)32(41)22-35-19-25-10-6-11-26(14-25)28-20-36-23-37-21-28;3-2(4,5)1(6)7/h3-6,8-11,14,16-18,20-21,23,31-32,35,38,41H,2,7,12-13,15,19,22H2,1H3,(H,39,43);(H,6,7)/t31-,32+;/m0./s1.
What are the key properties of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 692.74 g/mol, XLogP of 4.83, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).