benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate

C29H32N2O6 — CID 135371210

IUPACbenzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)NCCNC(=O)COc1ccc(-c2ccccc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-29(2,3)37-28(34)31-18-17-30-26(32)20-35-23-15-13-22(14-16-23)24-11-7-8-12-25(24)27(33)36-19-21-9-5-4-6-10-21/h4-16H,17-20H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyOTHXBTONGPOBDE-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.73
Rot. Bonds10

About benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate

benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate (PubChem CID 135371210) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
PubChem CID135371210
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Namebenzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)NCCNC(=O)COc1ccc(-c2ccccc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-29(2,3)37-28(34)31-18-17-30-26(32)20-35-23-15-13-22(14-16-23)24-11-7-8-12-25(24)27(33)36-19-21-9-5-4-6-10-21/h4-16H,17-20H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyOTHXBTONGPOBDE-UHFFFAOYSA-N
XLogP4.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate
CID 134840995
tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 171475021
benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate
CID 163885007
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzoate
CID 135345431
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 135207377

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?
The IUPAC name of benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate (CID 135371210) is benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate.
What is the SMILES notation for benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?
The canonical SMILES for benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate is CC(C)(C)OC(=O)NCCNC(=O)COc1ccc(-c2ccccc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?
The InChIKey is OTHXBTONGPOBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-29(2,3)37-28(34)31-18-17-30-26(32)20-35-23-15-13-22(14-16-23)24-11-7-8-12-25(24)27(33)36-19-21-9-5-4-6-10-21/h4-16H,17-20H2,1-3H3,(H,30,32)(H,31,34).
What are the key properties of benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?
benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate has a molecular weight of 504.58 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate is sourced from PubChem (CID 135371210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).