tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

C28H35N3O4 — CID 18018075

IUPACtert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1
InChIInChI=1S/C28H35N3O4/c1-7-20-12-10-13-21(16-20)25(26(33)30-22-14-9-8-11-18(22)2)31(23-15-19(23)3)24(32)17-29-27(34)35-28(4,5)6/h7-14,16,19,23,25H,1,15,17H2,2-6H3,(H,29,34)(H,30,33)
InChIKeyLNNPNPDMTMOIQQ-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.08
Rot. Bonds8

About tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (PubChem CID 18018075) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
PubChem CID18018075
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nametert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1
InChIInChI=1S/C28H35N3O4/c1-7-20-12-10-13-21(16-20)25(26(33)30-22-14-9-8-11-18(22)2)31(23-15-19(23)3)24(32)17-29-27(34)35-28(4,5)6/h7-14,16,19,23,25H,1,15,17H2,2-6H3,(H,29,34)(H,30,33)
InChIKeyLNNPNPDMTMOIQQ-UHFFFAOYSA-N
XLogP5.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018069
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016938
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-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034890
methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18017797
tert-butyl N-[2-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016645
tert-butyl N-[2-[cyclopropyl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016755
tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016083
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017415
tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215182
ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate
CID 18040881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (CID 18018075) is tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1.
What is the InChIKey of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The InChIKey is LNNPNPDMTMOIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-7-20-12-10-13-21(16-20)25(26(33)30-22-14-9-8-11-18(22)2)31(23-15-19(23)3)24(32)17-29-27(34)35-28(4,5)6/h7-14,16,19,23,25H,1,15,17H2,2-6H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate has a molecular weight of 477.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).