(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide

C25H36INO4 — CID 158583879

IUPAC(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide
SMILESCC(C)[C@H](CC(=O)c1ccc(CC(=O)CI)cc1)C(=O)N[C@@H](C)C(=O)CCC(C)(C)C
InChIInChI=1S/C25H36INO4/c1-16(2)21(24(31)27-17(3)22(29)11-12-25(4,5)6)14-23(30)19-9-7-18(8-10-19)13-20(28)15-26/h7-10,16-17,21H,11-15H2,1-6H3,(H,27,31)/t17-,21-/m0/s1
InChIKeyHTOWPIVMJINSEI-UWJYYQICSA-N
MW541.47 g/mol
LogP4.98
Rot. Bonds12

About (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide

(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide (PubChem CID 158583879) has the molecular formula C25H36INO4 and a molecular weight of 541.47 g/mol. Its IUPAC name is (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide
PubChem CID158583879
Molecular FormulaC25H36INO4
Molecular Weight541.47 g/mol
Exact Mass541.17
IUPAC Name(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide
SMILESCC(C)[C@H](CC(=O)c1ccc(CC(=O)CI)cc1)C(=O)N[C@@H](C)C(=O)CCC(C)(C)C
InChIInChI=1S/C25H36INO4/c1-16(2)21(24(31)27-17(3)22(29)11-12-25(4,5)6)14-23(30)19-9-7-18(8-10-19)13-20(28)15-26/h7-10,16-17,21H,11-15H2,1-6H3,(H,27,31)/t17-,21-/m0/s1
InChIKeyHTOWPIVMJINSEI-UWJYYQICSA-N
XLogP4.98
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
CID 160917326
(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide
CID 58473134
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide
CID 161111289
[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 148521428
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
(3S)-3-amino-2,7,7-trimethyloctan-4-one
CID 89201643
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
CID 167569974
(2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
CID 162010154
[4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate
CID 158703153
(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide
CID 158713840
2-(4-aminophenyl)-N-(5,5-dimethylhexan-2-yl)acetamide
CID 119796536

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide?
The IUPAC name of (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide (CID 158583879) is (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide is CC(C)[C@H](CC(=O)c1ccc(CC(=O)CI)cc1)C(=O)N[C@@H](C)C(=O)CCC(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide?
The InChIKey is HTOWPIVMJINSEI-UWJYYQICSA-N. The full InChI is InChI=1S/C25H36INO4/c1-16(2)21(24(31)27-17(3)22(29)11-12-25(4,5)6)14-23(30)19-9-7-18(8-10-19)13-20(28)15-26/h7-10,16-17,21H,11-15H2,1-6H3,(H,27,31)/t17-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide?
(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 541.47 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 158583879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).