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

C24H33N3O6 — CID 18010957

IUPACmethyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C24H33N3O6/c1-7-16-9-8-10-17(13-16)20(21(29)25-14-19(28)32-6)27(18-11-12-18)22(30)15(2)26-23(31)33-24(3,4)5/h7-10,13,15,18,20H,1,11-12,14H2,2-6H3,(H,25,29)(H,26,31)
InChIKeyNORJDDXMCHUPRP-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.56
Rot. Bonds9

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

methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (PubChem CID 18010957) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
PubChem CID18010957
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Namemethyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C24H33N3O6/c1-7-16-9-8-10-17(13-16)20(21(29)25-14-19(28)32-6)27(18-11-12-18)22(30)15(2)26-23(31)33-24(3,4)5/h7-10,13,15,18,20H,1,11-12,14H2,2-6H3,(H,25,29)(H,26,31)
InChIKeyNORJDDXMCHUPRP-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18013237
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010953
methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18017797
tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039443
tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022343
methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate
CID 18013522
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-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045150
tert-butyl N-[4-amino-1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050853
methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18038602
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18010896
tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (CID 18010957) is methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The InChIKey is NORJDDXMCHUPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-7-16-9-8-10-17(13-16)20(21(29)25-14-19(28)32-6)27(18-11-12-18)22(30)15(2)26-23(31)33-24(3,4)5/h7-10,13,15,18,20H,1,11-12,14H2,2-6H3,(H,25,29)(H,26,31).
What are the key properties of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate has a molecular weight of 459.54 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18010957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).