(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C33H32Cl2FN3O5S — CID 125050220

IUPAC(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H32Cl2FN3O5S/c1-3-44-27-14-12-26(13-15-27)39(45(42,43)28-16-10-25(36)11-17-28)22-32(40)38(21-24-9-18-29(34)30(35)19-24)31(33(41)37-2)20-23-7-5-4-6-8-23/h4-19,31H,3,20-22H2,1-2H3,(H,37,41)/t31-/m1/s1
InChIKeyBYKOCEKKUIOVLF-WJOKGBTCSA-N
MW672.61 g/mol
LogP6.11
Rot. Bonds13

About (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 125050220) has the molecular formula C33H32Cl2FN3O5S and a molecular weight of 672.61 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID125050220
Molecular FormulaC33H32Cl2FN3O5S
Molecular Weight672.61 g/mol
Exact Mass671.14
IUPAC Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H32Cl2FN3O5S/c1-3-44-27-14-12-26(13-15-27)39(45(42,43)28-16-10-25(36)11-17-28)22-32(40)38(21-24-9-18-29(34)30(35)19-24)31(33(41)37-2)20-23-7-5-4-6-8-23/h4-19,31H,3,20-22H2,1-2H3,(H,37,41)/t31-/m1/s1
InChIKeyBYKOCEKKUIOVLF-WJOKGBTCSA-N
XLogP6.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132645537
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125053290
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125051301
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125103718
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 100653487
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150888
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125103082
2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132646431
2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643690
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132632951
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259836
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 125050220) is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is BYKOCEKKUIOVLF-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H32Cl2FN3O5S/c1-3-44-27-14-12-26(13-15-27)39(45(42,43)28-16-10-25(36)11-17-28)22-32(40)38(21-24-9-18-29(34)30(35)19-24)31(33(41)37-2)20-23-7-5-4-6-8-23/h4-19,31H,3,20-22H2,1-2H3,(H,37,41)/t31-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 672.61 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125050220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).