(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C23H28Cl2IN3O4S — CID 100586805

IUPAC(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H28Cl2IN3O4S/c1-4-12-27-23(31)21(5-2)28(14-16-6-7-17(24)13-20(16)25)22(30)15-29(34(3,32)33)19-10-8-18(26)9-11-19/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,27,31)/t21-/m1/s1
InChIKeyHEQMOHPHLOBIDJ-OAQYLSRUSA-N
MW640.37 g/mol
LogP4.70
Rot. Bonds11

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100586805) has the molecular formula C23H28Cl2IN3O4S and a molecular weight of 640.37 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100586805
Molecular FormulaC23H28Cl2IN3O4S
Molecular Weight640.37 g/mol
Exact Mass639.02
IUPAC Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H28Cl2IN3O4S/c1-4-12-27-23(31)21(5-2)28(14-16-6-7-17(24)13-20(16)25)22(30)15-29(34(3,32)33)19-10-8-18(26)9-11-19/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,27,31)/t21-/m1/s1
InChIKeyHEQMOHPHLOBIDJ-OAQYLSRUSA-N
XLogP4.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132686813
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100585998
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585892
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100587462
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592993
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687165
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100586369
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100585775
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573052
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100587436
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586410

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100586805) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is HEQMOHPHLOBIDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28Cl2IN3O4S/c1-4-12-27-23(31)21(5-2)28(14-16-6-7-17(24)13-20(16)25)22(30)15-29(34(3,32)33)19-10-8-18(26)9-11-19/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,27,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 640.37 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100586805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).