methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate

C25H36N4O6 — CID 18038902

IUPACmethyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C25H36N4O6/c1-8-17-9-11-18(12-10-17)21(22(31)27-15-19(30)34-7)29(14-13-26)23(32)20(16(2)3)28-24(33)35-25(4,5)6/h9-12,16,20-21H,8,14-15H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyHIQAAGAUMYEUJQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.48
Rot. Bonds10

About methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (PubChem CID 18038902) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
PubChem CID18038902
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Namemethyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C25H36N4O6/c1-8-17-9-11-18(12-10-17)21(22(31)27-15-19(30)34-7)29(14-13-26)23(32)20(16(2)3)28-24(33)35-25(4,5)6/h9-12,16,20-21H,8,14-15H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyHIQAAGAUMYEUJQ-UHFFFAOYSA-N
XLogP2.48
TPSA137.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18038901
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038891
methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18043177
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038893
methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18021727
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038744
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038804
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010388
methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18067252
methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18024652
methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18044512
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (CID 18038902) is methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The InChIKey is HIQAAGAUMYEUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-8-17-9-11-18(12-10-17)21(22(31)27-15-19(30)34-7)29(14-13-26)23(32)20(16(2)3)28-24(33)35-25(4,5)6/h9-12,16,20-21H,8,14-15H2,1-7H3,(H,27,31)(H,28,33).
What are the key properties of methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate has a molecular weight of 488.59 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18038902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).