tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate

C31H45N3O5 — CID 18020479

IUPACtert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)ccc1C
InChIInChI=1S/C31H45N3O5/c1-8-9-10-11-12-19-34(27(35)21-32-30(37)39-31(4,5)6)28(26-20-22(2)13-14-23(26)3)29(36)33-24-15-17-25(38-7)18-16-24/h13-18,20,28H,8-12,19,21H2,1-7H3,(H,32,37)(H,33,36)
InChIKeyDNRXYSRCRBPZOD-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.32
Rot. Bonds13

About tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate (PubChem CID 18020479) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
PubChem CID18020479
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Nametert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)ccc1C
InChIInChI=1S/C31H45N3O5/c1-8-9-10-11-12-19-34(27(35)21-32-30(37)39-31(4,5)6)28(26-20-22(2)13-14-23(26)3)29(36)33-24-15-17-25(38-7)18-16-24/h13-18,20,28H,8-12,19,21H2,1-7H3,(H,32,37)(H,33,36)
InChIKeyDNRXYSRCRBPZOD-UHFFFAOYSA-N
XLogP6.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017284
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019899
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020469
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017254
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017341
tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018765
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020329
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018199
tert-butyl N-[2-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017134
tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018604
methyl 2-[[2-(2,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020422
tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate (CID 18020479) is tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate is CCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
The InChIKey is DNRXYSRCRBPZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-8-9-10-11-12-19-34(27(35)21-32-30(37)39-31(4,5)6)28(26-20-22(2)13-14-23(26)3)29(36)33-24-15-17-25(38-7)18-16-24/h13-18,20,28H,8-12,19,21H2,1-7H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).