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

C28H43N3O6 — CID 18020647

IUPACmethyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H43N3O6/c1-7-9-10-11-12-13-17-31(23(32)19-30-27(35)37-28(3,4)5)25(26(34)29-20-24(33)36-6)22-16-14-15-21(8-2)18-22/h8,14-16,18,25H,2,7,9-13,17,19-20H2,1,3-6H3,(H,29,34)(H,30,35)
InChIKeyQDOLEQJHNUOUPI-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.37
Rot. Bonds15

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

methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate (PubChem CID 18020647) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
PubChem CID18020647
Molecular FormulaC28H43N3O6
Molecular Weight517.67 g/mol
Exact Mass517.32
IUPAC Namemethyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H43N3O6/c1-7-9-10-11-12-13-17-31(23(32)19-30-27(35)37-28(3,4)5)25(26(34)29-20-24(33)36-6)22-16-14-15-21(8-2)18-22/h8,14-16,18,25H,2,7,9-13,17,19-20H2,1,3-6H3,(H,29,34)(H,30,35)
InChIKeyQDOLEQJHNUOUPI-UHFFFAOYSA-N
XLogP4.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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]propanoyl-pentylamino]acetyl]amino]acetate
CID 18013522
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019219
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018641
methyl 2-[[2-(3-ethenylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18048862
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018643
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014937
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate
CID 18032047
methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031192
methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-pentylamino]acetyl]amino]acetate
CID 18019327
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate (CID 18020647) is methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate?
The InChIKey is QDOLEQJHNUOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-7-9-10-11-12-13-17-31(23(32)19-30-27(35)37-28(3,4)5)25(26(34)29-20-24(33)36-6)22-16-14-15-21(8-2)18-22/h8,14-16,18,25H,2,7,9-13,17,19-20H2,1,3-6H3,(H,29,34)(H,30,35).
What are the key properties of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate?
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate has a molecular weight of 517.67 g/mol, XLogP of 4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate is sourced from PubChem (CID 18020647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).