N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide

C28H30ClIN2O3 — CID 133148368

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C28H30ClIN2O3/c1-28(2,3)31-27(34)25(17-20-8-5-4-6-9-20)32(18-21-10-7-11-22(29)16-21)26(33)19-35-24-14-12-23(30)13-15-24/h4-16,25H,17-19H2,1-3H3,(H,31,34)
InChIKeyJTHMKTYIRGJPFR-UHFFFAOYSA-N
MW604.92 g/mol
LogP5.88
Rot. Bonds9

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133148368) has the molecular formula C28H30ClIN2O3 and a molecular weight of 604.92 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133148368
Molecular FormulaC28H30ClIN2O3
Molecular Weight604.92 g/mol
Exact Mass604.10
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C28H30ClIN2O3/c1-28(2,3)31-27(34)25(17-20-8-5-4-6-9-20)32(18-21-10-7-11-22(29)16-21)26(33)19-35-24-14-12-23(30)13-15-24/h4-16,25H,17-19H2,1-3H3,(H,31,34)
InChIKeyJTHMKTYIRGJPFR-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633915
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148152
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100503294
N-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133194179
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262811
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
CID 133148348
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133194181
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 133148404
2-[(3-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618369

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (CID 133148368) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is JTHMKTYIRGJPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClIN2O3/c1-28(2,3)31-27(34)25(17-20-8-5-4-6-9-20)32(18-21-10-7-11-22(29)16-21)26(33)19-35-24-14-12-23(30)13-15-24/h4-16,25H,17-19H2,1-3H3,(H,31,34).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 604.92 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).