benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid

C36H30Cl2F3N3O9S — CID 158120452

IUPACbenzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)[C@@H](N)CC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H29Cl2N3O7S.C2HF3O2/c1-47(43,44)39(34(42)28(37)17-30(40)45-19-20-6-3-2-4-7-20)18-21-8-5-9-22(14-21)23-10-12-26-29(15-23)46-33(31(26)38)32(41)25-13-11-24(35)16-27(25)36;3-2(4,5)1(6)7/h2-16,28H,17-19,37-38H2,1H3;(H,6,7)/t28-;/m0./s1
InChIKeyDOGVKROWRYWUAH-JCOPYZAKSA-N
MW808.62 g/mol
LogP6.60
Rot. Bonds11

About benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid

benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 158120452) has the molecular formula C36H30Cl2F3N3O9S and a molecular weight of 808.62 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
PubChem CID158120452
Molecular FormulaC36H30Cl2F3N3O9S
Molecular Weight808.62 g/mol
Exact Mass807.10
IUPAC Namebenzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)[C@@H](N)CC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H29Cl2N3O7S.C2HF3O2/c1-47(43,44)39(34(42)28(37)17-30(40)45-19-20-6-3-2-4-7-20)18-21-8-5-9-22(14-21)23-10-12-26-29(15-23)46-33(31(26)38)32(41)25-13-11-24(35)16-27(25)36;3-2(4,5)1(6)7/h2-16,28H,17-19,37-38H2,1H3;(H,6,7)/t28-;/m0./s1
InChIKeyDOGVKROWRYWUAH-JCOPYZAKSA-N
XLogP6.60
TPSA200.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.62
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;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 benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid (CID 158120452) is benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid is CS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)[C@@H](N)CC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DOGVKROWRYWUAH-JCOPYZAKSA-N. The full InChI is InChI=1S/C34H29Cl2N3O7S.C2HF3O2/c1-47(43,44)39(34(42)28(37)17-30(40)45-19-20-6-3-2-4-7-20)18-21-8-5-9-22(14-21)23-10-12-26-29(15-23)46-33(31(26)38)32(41)25-13-11-24(35)16-27(25)36;3-2(4,5)1(6)7/h2-16,28H,17-19,37-38H2,1H3;(H,6,7)/t28-;/m0./s1.
What are the key properties of benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 808.62 g/mol, XLogP of 6.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158120452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).