methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate

C24H27N3O3S — CID 40964364

IUPACmethyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-17(2)14-20(23(29)30-3)26-22(28)16-31-24-25-15-21(18-10-6-4-7-11-18)27(24)19-12-8-5-9-13-19/h4-13,15,17,20H,14,16H2,1-3H3,(H,26,28)/t20-/m0/s1
InChIKeyJORPBJDGYRLOIB-FQEVSTJZSA-N
MW437.57 g/mol
LogP4.34
Rot. Bonds9

About methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 40964364) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID40964364
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Namemethyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-17(2)14-20(23(29)30-3)26-22(28)16-31-24-25-15-21(18-10-6-4-7-11-18)27(24)19-12-8-5-9-13-19/h4-13,15,17,20H,14,16H2,1-3H3,(H,26,28)/t20-/m0/s1
InChIKeyJORPBJDGYRLOIB-FQEVSTJZSA-N
XLogP4.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate 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

methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1,5-diphenylimidazol-2-yl)sulfanylacetamide
CID 9465156
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8807548
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8684113
2-(1,5-diphenylimidazol-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 18208318
4-[[2-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 46806484
methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 118705831

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate (CID 40964364) is methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is JORPBJDGYRLOIB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17(2)14-20(23(29)30-3)26-22(28)16-31-24-25-15-21(18-10-6-4-7-11-18)27(24)19-12-8-5-9-13-19/h4-13,15,17,20H,14,16H2,1-3H3,(H,26,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate has a molecular weight of 437.57 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 40964364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).