tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

C32H45N3O4 — CID 18014088

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H45N3O4/c1-9-11-12-13-20-35(30(37)24(5)33-31(38)39-32(6,7)8)28(26-19-15-18-25(10-2)21-26)29(36)34-27-22(3)16-14-17-23(27)4/h10,14-19,21,24,28H,2,9,11-13,20H2,1,3-8H3,(H,33,38)(H,34,36)
InChIKeyBMMJMYGWVUMHQK-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.95
Rot. Bonds12

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014088) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014088
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H45N3O4/c1-9-11-12-13-20-35(30(37)24(5)33-31(38)39-32(6,7)8)28(26-19-15-18-25(10-2)21-26)29(36)34-27-22(3)16-14-17-23(27)4/h10,14-19,21,24,28H,2,9,11-13,20H2,1,3-8H3,(H,33,38)(H,34,36)
InChIKeyBMMJMYGWVUMHQK-UHFFFAOYSA-N
XLogP6.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014937
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014651
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015033
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043442
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043157
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212050
methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate
CID 18013522
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217179
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014838
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049053
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012873
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (CID 18014088) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BMMJMYGWVUMHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-9-11-12-13-20-35(30(37)24(5)33-31(38)39-32(6,7)8)28(26-19-15-18-25(10-2)21-26)29(36)34-27-22(3)16-14-17-23(27)4/h10,14-19,21,24,28H,2,9,11-13,20H2,1,3-8H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).