N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide

C25H33IN2O3 — CID 129058709

IUPACN-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
SMILESCCCC(C)COc1ccc([C@H](CNC(=O)CC)NC(=O)C(I)c2ccccc2)cc1
InChIInChI=1S/C25H33IN2O3/c1-4-9-18(3)17-31-21-14-12-19(13-15-21)22(16-27-23(29)5-2)28-25(30)24(26)20-10-7-6-8-11-20/h6-8,10-15,18,22,24H,4-5,9,16-17H2,1-3H3,(H,27,29)(H,28,30)/t18?,22-,24?/m0/s1
InChIKeyKSNBTCYEYYVLHV-IGSLEHJCSA-N
MW536.45 g/mol
LogP5.36
Rot. Bonds12

About N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide

N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide (PubChem CID 129058709) has the molecular formula C25H33IN2O3 and a molecular weight of 536.45 g/mol. Its IUPAC name is N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
PubChem CID129058709
Molecular FormulaC25H33IN2O3
Molecular Weight536.45 g/mol
Exact Mass536.15
IUPAC NameN-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
SMILESCCCC(C)COc1ccc([C@H](CNC(=O)CC)NC(=O)C(I)c2ccccc2)cc1
InChIInChI=1S/C25H33IN2O3/c1-4-9-18(3)17-31-21-14-12-19(13-15-21)22(16-27-23(29)5-2)28-25(30)24(26)20-10-7-6-8-11-20/h6-8,10-15,18,22,24H,4-5,9,16-17H2,1-3H3,(H,27,29)(H,28,30)/t18?,22-,24?/m0/s1
InChIKeyKSNBTCYEYYVLHV-IGSLEHJCSA-N
XLogP5.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 51355030
(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 67437012
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 67438225
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
CID 67436806
(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 67438825
(2S)-N-[(1R)-2-amino-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-phenylpropanamide
CID 51354470
3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide
CID 129058708
[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
CID 89116603
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 162664171

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide?
The IUPAC name of N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide (CID 129058709) is N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide.
What is the SMILES notation for N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide?
The canonical SMILES for N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide is CCCC(C)COc1ccc([C@H](CNC(=O)CC)NC(=O)C(I)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide?
The InChIKey is KSNBTCYEYYVLHV-IGSLEHJCSA-N. The full InChI is InChI=1S/C25H33IN2O3/c1-4-9-18(3)17-31-21-14-12-19(13-15-21)22(16-27-23(29)5-2)28-25(30)24(26)20-10-7-6-8-11-20/h6-8,10-15,18,22,24H,4-5,9,16-17H2,1-3H3,(H,27,29)(H,28,30)/t18?,22-,24?/m0/s1.
What are the key properties of N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide?
N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide has a molecular weight of 536.45 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide is sourced from PubChem (CID 129058709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).