methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate

C23H32N4O6S — CID 18056047

IUPACmethyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1C)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O6S/c1-14-7-8-16(15(2)11-14)19(20(29)25-12-18(28)32-6)27(10-9-24)21(30)17(13-34)26-22(31)33-23(3,4)5/h7-8,11,17,19,34H,10,12-13H2,1-6H3,(H,25,29)(H,26,31)
InChIKeyXMLMYDXNAIUPKB-UHFFFAOYSA-N
MW492.60 g/mol
LogP1.81
Rot. Bonds9

About methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18056047) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
PubChem CID18056047
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Namemethyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1C)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O6S/c1-14-7-8-16(15(2)11-14)19(20(29)25-12-18(28)32-6)27(10-9-24)21(30)17(13-34)26-22(31)33-23(3,4)5/h7-8,11,17,19,34H,10,12-13H2,1-6H3,(H,25,29)(H,26,31)
InChIKeyXMLMYDXNAIUPKB-UHFFFAOYSA-N
XLogP1.81
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056099
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033234
tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044633
methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18033112
tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056104
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058600
methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18044512
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18055987
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056098
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18055312
methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
CID 18033262
methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate
CID 18060667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate (CID 18056047) is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)cc1C)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
The InChIKey is XMLMYDXNAIUPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-14-7-8-16(15(2)11-14)19(20(29)25-12-18(28)32-6)27(10-9-24)21(30)17(13-34)26-22(31)33-23(3,4)5/h7-8,11,17,19,34H,10,12-13H2,1-6H3,(H,25,29)(H,26,31).
What are the key properties of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 492.60 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18056047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).