(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C38H43Cl2N3O7S — CID 125085887

IUPAC(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C38H43Cl2N3O7S/c1-6-50-31-16-14-30(15-17-31)43(51(46,47)32-18-19-35(48-4)36(22-32)49-5)25-37(44)42(24-28-12-13-29(39)21-33(28)40)34(38(45)41-23-26(2)3)20-27-10-8-7-9-11-27/h7-19,21-22,26,34H,6,20,23-25H2,1-5H3,(H,41,45)/t34-/m1/s1
InChIKeyPNEBIGDUCZSDBR-UUWRZZSWSA-N
MW756.75 g/mol
LogP7.02
Rot. Bonds17

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125085887) has the molecular formula C38H43Cl2N3O7S and a molecular weight of 756.75 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125085887
Molecular FormulaC38H43Cl2N3O7S
Molecular Weight756.75 g/mol
Exact Mass755.22
IUPAC Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C38H43Cl2N3O7S/c1-6-50-31-16-14-30(15-17-31)43(51(46,47)32-18-19-35(48-4)36(22-32)49-5)25-37(44)42(24-28-12-13-29(39)21-33(28)40)34(38(45)41-23-26(2)3)20-27-10-8-7-9-11-27/h7-19,21-22,26,34H,6,20,23-25H2,1-5H3,(H,41,45)/t34-/m1/s1
InChIKeyPNEBIGDUCZSDBR-UUWRZZSWSA-N
XLogP7.02
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.75
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171364
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739310
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232678
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125078892
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125092429
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255686
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647217
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132646205
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050216
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067332
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172070
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125085887) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is PNEBIGDUCZSDBR-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H43Cl2N3O7S/c1-6-50-31-16-14-30(15-17-31)43(51(46,47)32-18-19-35(48-4)36(22-32)49-5)25-37(44)42(24-28-12-13-29(39)21-33(28)40)34(38(45)41-23-26(2)3)20-27-10-8-7-9-11-27/h7-19,21-22,26,34H,6,20,23-25H2,1-5H3,(H,41,45)/t34-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 756.75 g/mol, XLogP of 7.02, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125085887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).