(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide

C24H28BrIN2O3 — CID 100570531

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C24H28BrIN2O3/c1-17(24(30)27-21-5-3-2-4-6-21)28(15-18-7-9-19(25)10-8-18)23(29)16-31-22-13-11-20(26)12-14-22/h7-14,17,21H,2-6,15-16H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeySBXGSMPVJOIXJU-QGZVFWFLSA-N
MW599.31 g/mol
LogP5.30
Rot. Bonds8

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100570531) has the molecular formula C24H28BrIN2O3 and a molecular weight of 599.31 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100570531
Molecular FormulaC24H28BrIN2O3
Molecular Weight599.31 g/mol
Exact Mass598.03
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C24H28BrIN2O3/c1-17(24(30)27-21-5-3-2-4-6-21)28(15-18-7-9-19(25)10-8-18)23(29)16-31-22-13-11-20(26)12-14-22/h7-14,17,21H,2-6,15-16H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeySBXGSMPVJOIXJU-QGZVFWFLSA-N
XLogP5.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.31
LogP ≤ 55.30
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-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196453
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569699
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133175473
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569134
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569711
2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132615924
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100511836
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174
2-[[2-(4-bromophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174873
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 133174912
2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132985498
N-cyclopentyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132948025

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100570531) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SBXGSMPVJOIXJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28BrIN2O3/c1-17(24(30)27-21-5-3-2-4-6-21)28(15-18-7-9-19(25)10-8-18)23(29)16-31-22-13-11-20(26)12-14-22/h7-14,17,21H,2-6,15-16H2,1H3,(H,27,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 599.31 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100570531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).