methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

C24H33N3O6 — CID 18017797

IUPACmethyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)c1
InChIInChI=1S/C24H33N3O6/c1-6-16-9-7-10-17(13-16)21(22(30)25-15-20(29)32-5)27(18-11-8-12-18)19(28)14-26-23(31)33-24(2,3)4/h6-7,9-10,13,18,21H,1,8,11-12,14-15H2,2-5H3,(H,25,30)(H,26,31)
InChIKeyKVGIEKLAMWJUCY-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.57
Rot. Bonds9

About methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (PubChem CID 18017797) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
PubChem CID18017797
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Namemethyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)c1
InChIInChI=1S/C24H33N3O6/c1-6-16-9-7-10-17(13-16)21(22(30)25-15-20(29)32-5)27(18-11-8-12-18)19(28)14-26-23(31)33-24(2,3)4/h6-7,9-10,13,18,21H,1,8,11-12,14-15H2,2-5H3,(H,25,30)(H,26,31)
InChIKeyKVGIEKLAMWJUCY-UHFFFAOYSA-N
XLogP2.57
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016645
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18010957
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018069
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017694
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
CID 18020647
tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040587
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017499
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016584
tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018928
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018075
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051985
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18013237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (CID 18017797) is methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)c1.
What is the InChIKey of methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The InChIKey is KVGIEKLAMWJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-6-16-9-7-10-17(13-16)21(22(30)25-15-20(29)32-5)27(18-11-8-12-18)19(28)14-26-23(31)33-24(2,3)4/h6-7,9-10,13,18,21H,1,8,11-12,14-15H2,2-5H3,(H,25,30)(H,26,31).
What are the key properties of methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate has a molecular weight of 459.54 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18017797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).