2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

C34H44ClF3N4O7S — CID 162326452

IUPAC2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCC1=C(c2ccc(Cl)cc2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43ClN4O5S.C2HF3O2/c1-4-37(29(38)27(35-30(39)31(2,3)34)22-42-21-23-11-7-5-8-12-23)20-17-26-28(24-13-15-25(33)16-14-24)43(40,41)36-32(26)18-9-6-10-19-32;3-2(4,5)1(6)7/h5,7-8,11-16,27,36H,4,6,9-10,17-22,34H2,1-3H3,(H,35,39);(H,6,7)/t27-;/m1./s1
InChIKeyLTKKBBAQZWOTFT-HZPIKELBSA-N
MW745.26 g/mol
LogP5.00
Rot. Bonds12

About 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 162326452) has the molecular formula C34H44ClF3N4O7S and a molecular weight of 745.26 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID162326452
Molecular FormulaC34H44ClF3N4O7S
Molecular Weight745.26 g/mol
Exact Mass744.26
IUPAC Name2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCC1=C(c2ccc(Cl)cc2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43ClN4O5S.C2HF3O2/c1-4-37(29(38)27(35-30(39)31(2,3)34)22-42-21-23-11-7-5-8-12-23)20-17-26-28(24-13-15-25(33)16-14-24)43(40,41)36-32(26)18-9-6-10-19-32;3-2(4,5)1(6)7/h5,7-8,11-16,27,36H,4,6,9-10,17-22,34H2,1-3H3,(H,35,39);(H,6,7)/t27-;/m1./s1
InChIKeyLTKKBBAQZWOTFT-HZPIKELBSA-N
XLogP5.00
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.26
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;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 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 162326452) is 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is CCN(CCC1=C(c2ccc(Cl)cc2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LTKKBBAQZWOTFT-HZPIKELBSA-N. The full InChI is InChI=1S/C32H43ClN4O5S.C2HF3O2/c1-4-37(29(38)27(35-30(39)31(2,3)34)22-42-21-23-11-7-5-8-12-23)20-17-26-28(24-13-15-25(33)16-14-24)43(40,41)36-32(26)18-9-6-10-19-32;3-2(4,5)1(6)7/h5,7-8,11-16,27,36H,4,6,9-10,17-22,34H2,1-3H3,(H,35,39);(H,6,7)/t27-;/m1./s1.
What are the key properties of 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 745.26 g/mol, XLogP of 5.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162326452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).