ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate

C32H37BN2O4 — CID 176788834

IUPACethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate
SMILESC#Cc1ncc(C(CC(=O)OCC)NC(=O)C(CC(C)C)B2C=CC(C)=CC2=O)cc1-c1c(C)cccc1C
InChIInChI=1S/C32H37BN2O4/c1-8-27-25(31-22(6)11-10-12-23(31)7)17-24(19-34-27)28(18-30(37)39-9-2)35-32(38)26(15-20(3)4)33-14-13-21(5)16-29(33)36/h1,10-14,16-17,19-20,26,28H,9,15,18H2,2-7H3,(H,35,38)
InChIKeyODAYXVQWGKUFRS-UHFFFAOYSA-N
MW524.47 g/mol
LogP5.53
Rot. Bonds10

About ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate

ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate (PubChem CID 176788834) has the molecular formula C32H37BN2O4 and a molecular weight of 524.47 g/mol. Its IUPAC name is ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate
PubChem CID176788834
Molecular FormulaC32H37BN2O4
Molecular Weight524.47 g/mol
Exact Mass524.28
IUPAC Nameethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate
SMILESC#Cc1ncc(C(CC(=O)OCC)NC(=O)C(CC(C)C)B2C=CC(C)=CC2=O)cc1-c1c(C)cccc1C
InChIInChI=1S/C32H37BN2O4/c1-8-27-25(31-22(6)11-10-12-23(31)7)17-24(19-34-27)28(18-30(37)39-9-2)35-32(38)26(15-20(3)4)33-14-13-21(5)16-29(33)36/h1,10-14,16-17,19-20,26,28H,9,15,18H2,2-7H3,(H,35,38)
InChIKeyODAYXVQWGKUFRS-UHFFFAOYSA-N
XLogP5.53
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate 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

(3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid
CID 176788900
ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139580197
lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide
CID 158801830
ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate
CID 153352836
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 139579716
ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
CID 167929050
ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95134563
ethyl (3R)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95288023
ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate
CID 176789434
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid;methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoate
CID 159518711
ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate (CID 176788834) is ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate is C#Cc1ncc(C(CC(=O)OCC)NC(=O)C(CC(C)C)B2C=CC(C)=CC2=O)cc1-c1c(C)cccc1C.
What is the InChIKey of ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate?
The InChIKey is ODAYXVQWGKUFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BN2O4/c1-8-27-25(31-22(6)11-10-12-23(31)7)17-24(19-34-27)28(18-30(37)39-9-2)35-32(38)26(15-20(3)4)33-14-13-21(5)16-29(33)36/h1,10-14,16-17,19-20,26,28H,9,15,18H2,2-7H3,(H,35,38).
What are the key properties of ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate?
ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate has a molecular weight of 524.47 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxoborinin-1-yl)pentanoyl]amino]propanoate is sourced from PubChem (CID 176788834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).