tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

C29H39N3O5 — CID 18019219

IUPACtert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H39N3O5/c1-7-9-10-18-32(25(33)20-30-28(35)37-29(3,4)5)26(22-13-11-12-21(8-2)19-22)27(34)31-23-14-16-24(36-6)17-15-23/h8,11-17,19,26H,2,7,9-10,18,20H2,1,3-6H3,(H,30,35)(H,31,34)
InChIKeyHLTMMGZVOZTLJJ-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.56
Rot. Bonds12

About tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019219) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
PubChem CID18019219
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nametert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H39N3O5/c1-7-9-10-18-32(25(33)20-30-28(35)37-29(3,4)5)26(22-13-11-12-21(8-2)19-22)27(34)31-23-14-16-24(36-6)17-15-23/h8,11-17,19,26H,2,7,9-10,18,20H2,1,3-6H3,(H,30,35)(H,31,34)
InChIKeyHLTMMGZVOZTLJJ-UHFFFAOYSA-N
XLogP5.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019212
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
CID 18020647
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043159
tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053989
tert-butyl N-[2-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017134
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052849
tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018604
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018641
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020329
tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064249
tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019219) is tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCC)C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The InChIKey is HLTMMGZVOZTLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-7-9-10-18-32(25(33)20-30-28(35)37-29(3,4)5)26(22-13-11-12-21(8-2)19-22)27(34)31-23-14-16-24(36-6)17-15-23/h8,11-17,19,26H,2,7,9-10,18,20H2,1,3-6H3,(H,30,35)(H,31,34).
What are the key properties of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 5.56, 12 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-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).