(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C23H29IN2O4 — CID 100607789

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O4/c1-5-16(2)25-23(28)17(3)26(14-18-7-6-8-21(13-18)29-4)22(27)15-30-20-11-9-19(24)10-12-20/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,28)/t16-,17-/m1/s1
InChIKeyHJDVHMCFNAOKDF-IAGOWNOFSA-N
MW524.40 g/mol
LogP4.01
Rot. Bonds10

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100607789) has the molecular formula C23H29IN2O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID100607789
Molecular FormulaC23H29IN2O4
Molecular Weight524.40 g/mol
Exact Mass524.12
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O4/c1-5-16(2)25-23(28)17(3)26(14-18-7-6-8-21(13-18)29-4)22(27)15-30-20-11-9-19(24)10-12-20/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,28)/t16-,17-/m1/s1
InChIKeyHJDVHMCFNAOKDF-IAGOWNOFSA-N
XLogP4.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 54.01
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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100599959
N-butan-2-yl-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132710427
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100606630
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100606413
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605415
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100589927
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100608745
2-[benzyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 132701864
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100574307
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714271
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125072335

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 100607789) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is HJDVHMCFNAOKDF-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H29IN2O4/c1-5-16(2)25-23(28)17(3)26(14-18-7-6-8-21(13-18)29-4)22(27)15-30-20-11-9-19(24)10-12-20/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,28)/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 524.40 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100607789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).