methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate

C23H25IN2O4 — CID 24871494

IUPACmethyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC/C=C\NC(=O)c1ccc(Cc2ccc(I)cc2)cc1
InChIInChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-
InChIKeyGJXNVOLPXGNHOU-CPSFFCFKSA-N
MW520.37 g/mol
LogP3.59
Rot. Bonds10

About methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate

methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate (PubChem CID 24871494) has the molecular formula C23H25IN2O4 and a molecular weight of 520.37 g/mol. Its IUPAC name is methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate
PubChem CID24871494
Molecular FormulaC23H25IN2O4
Molecular Weight520.37 g/mol
Exact Mass520.09
IUPAC Namemethyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC/C=C\NC(=O)c1ccc(Cc2ccc(I)cc2)cc1
InChIInChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-
InChIKeyGJXNVOLPXGNHOU-CPSFFCFKSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate with MolForge

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Related Compounds

Methyl hippurate
CID 14566
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-phenylalanine methyl ester
CID 569674
2-((4-Phenylphenyl)formamido)acetic acid
CID 262943
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-benzamidoacetate
CID 3448368
4-methyl-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
CID 4787701
N-(2-methoxyethyl)-4-[oxo(phenyl)acetyl]benzamide
CID 1568335
N-benzoylphenylalanylalanine
CID 2897827
2-(4-tert-Butyl-benzoylamino)-propionic acid methyl ester
CID 2918890
(S)-N-(2-oxooxetan-3-yl)biphenyl-4-carboxamide
CID 46899632
(N-Benzoyl)glycylglycine methyl ester
CID 294885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate (CID 24871494) is methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate is COC(=O)CNC(=O)CCC/C=C\NC(=O)c1ccc(Cc2ccc(I)cc2)cc1.
What is the InChIKey of methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate?
The InChIKey is GJXNVOLPXGNHOU-CPSFFCFKSA-N. The full InChI is InChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-.
What are the key properties of methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate?
methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate has a molecular weight of 520.37 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]benzoyl]amino]hex-5-enoyl]amino]acetate is sourced from PubChem (CID 24871494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).