(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C28H32ClN3O4S — CID 100678096

IUPAC(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O4S/c1-20-10-8-13-23(16-20)18-31(26(28(34)30-3)17-22-11-6-5-7-12-22)27(33)19-32(37(4,35)36)25-15-9-14-24(29)21(25)2/h5-16,26H,17-19H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyTUYOMWIWMJYAFR-AREMUKBSSA-N
MW542.10 g/mol
LogP4.11
Rot. Bonds10

About (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100678096) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100678096
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O4S/c1-20-10-8-13-23(16-20)18-31(26(28(34)30-3)17-22-11-6-5-7-12-22)27(33)19-32(37(4,35)36)25-15-9-14-24(29)21(25)2/h5-16,26H,17-19H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyTUYOMWIWMJYAFR-AREMUKBSSA-N
XLogP4.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100681931
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264139
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622313
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658771
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100677258
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623322
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125104040
(2R)-2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659698
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132633800
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100702804
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746403
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100677991

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100678096) is (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is TUYOMWIWMJYAFR-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-20-10-8-13-23(16-20)18-31(26(28(34)30-3)17-22-11-6-5-7-12-22)27(33)19-32(37(4,35)36)25-15-9-14-24(29)21(25)2/h5-16,26H,17-19H2,1-4H3,(H,30,34)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 542.10 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100678096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).