(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C23H30IN3O4S — CID 100539770

IUPAC(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30IN3O4S/c1-4-15-25-23(29)21(5-2)26(16-18-9-7-6-8-10-18)22(28)17-27(32(3,30)31)20-13-11-19(24)12-14-20/h6-14,21H,4-5,15-17H2,1-3H3,(H,25,29)/t21-/m1/s1
InChIKeyVMTYABOMZWUIHC-OAQYLSRUSA-N
MW571.48 g/mol
LogP3.39
Rot. Bonds11

About (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100539770) has the molecular formula C23H30IN3O4S and a molecular weight of 571.48 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100539770
Molecular FormulaC23H30IN3O4S
Molecular Weight571.48 g/mol
Exact Mass571.10
IUPAC Name(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30IN3O4S/c1-4-15-25-23(29)21(5-2)26(16-18-9-7-6-8-10-18)22(28)17-27(32(3,30)31)20-13-11-19(24)12-14-20/h6-14,21H,4-5,15-17H2,1-3H3,(H,25,29)/t21-/m1/s1
InChIKeyVMTYABOMZWUIHC-OAQYLSRUSA-N
XLogP3.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 53.39
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

(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132747086
(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538665
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592993
2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132645189
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864
2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647312
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573052
N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132749975
2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256039
N-ethyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132691459
(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100539770) is (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is VMTYABOMZWUIHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30IN3O4S/c1-4-15-25-23(29)21(5-2)26(16-18-9-7-6-8-10-18)22(28)17-27(32(3,30)31)20-13-11-19(24)12-14-20/h6-14,21H,4-5,15-17H2,1-3H3,(H,25,29)/t21-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 571.48 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100539770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).