(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C33H33Br2N3O5S — CID 125054039

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H33Br2N3O5S/c1-3-43-29-17-15-28(16-18-29)38(44(41,42)30-19-13-27(35)14-20-30)23-32(39)37(22-25-9-11-26(34)12-10-25)31(33(40)36-2)21-24-7-5-4-6-8-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)/t31-/m1/s1
InChIKeyXICDFSHTCGYANH-WJOKGBTCSA-N
MW743.52 g/mol
LogP6.19
Rot. Bonds13

About (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 125054039) has the molecular formula C33H33Br2N3O5S and a molecular weight of 743.52 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID125054039
Molecular FormulaC33H33Br2N3O5S
Molecular Weight743.52 g/mol
Exact Mass741.05
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H33Br2N3O5S/c1-3-43-29-17-15-28(16-18-29)38(44(41,42)30-19-13-27(35)14-20-30)23-32(39)37(22-25-9-11-26(34)12-10-25)31(33(40)36-2)21-24-7-5-4-6-8-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)/t31-/m1/s1
InChIKeyXICDFSHTCGYANH-WJOKGBTCSA-N
XLogP6.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.52
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647702
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132632951
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076960
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053959
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054047
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125088624
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259115
2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257775
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646885
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132647542
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647277
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644868

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 125054039) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is XICDFSHTCGYANH-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33Br2N3O5S/c1-3-43-29-17-15-28(16-18-29)38(44(41,42)30-19-13-27(35)14-20-30)23-32(39)37(22-25-9-11-26(34)12-10-25)31(33(40)36-2)21-24-7-5-4-6-8-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)/t31-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 743.52 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125054039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).