methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate

C29H28N2O4 — CID 55549663

IUPACmethyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C(NC(=O)Cc3ccccc3)C(C)C)c2)c1
InChIInChI=1S/C29H28N2O4/c1-20(2)27(31-26(32)19-21-9-5-4-6-10-21)28(33)30-25-14-8-12-23(18-25)16-15-22-11-7-13-24(17-22)29(34)35-3/h4-14,17-18,20,27H,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyKHFGMLSLQOEPJK-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.20
Rot. Bonds7

About methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate (PubChem CID 55549663) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate
PubChem CID55549663
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Namemethyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C(NC(=O)Cc3ccccc3)C(C)C)c2)c1
InChIInChI=1S/C29H28N2O4/c1-20(2)27(31-26(32)19-21-9-5-4-6-10-21)28(33)30-25-14-8-12-23(18-25)16-15-22-11-7-13-24(17-22)29(34)35-3/h4-14,17-18,20,27H,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyKHFGMLSLQOEPJK-UHFFFAOYSA-N
XLogP4.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate 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

(2S)-N-(3-cyanophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 8927212
(2S)-3-methyl-N-(3-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 9038834
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
CID 40880276
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610497
3-methyl-N-(3-methylsulfonylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 55416154
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 78769011
(2R)-3-methyl-N-(2-methyl-4-pyridinyl)-2-[(2-phenylacetyl)amino]butanamide
CID 96526958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate (CID 55549663) is methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)C(NC(=O)Cc3ccccc3)C(C)C)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is KHFGMLSLQOEPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-20(2)27(31-26(32)19-21-9-5-4-6-10-21)28(33)30-25-14-8-12-23(18-25)16-15-22-11-7-13-24(17-22)29(34)35-3/h4-14,17-18,20,27H,19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 468.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 55549663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).