diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate

C33H51NO8 — CID 139615711

IUPACdiethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate
SMILESCCOC(=O)CC(CCCCCCCCCCC(CC(=O)OCC)C(=O)C(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H51NO8/c1-6-40-28(35)23-26(31(38)30(37)25-19-16-14-17-20-25)21-15-12-10-8-9-11-13-18-22-27(24-29(36)41-7-2)34-32(39)42-33(3,4)5/h14,16-17,19-20,26-27H,6-13,15,18,21-24H2,1-5H3,(H,34,39)
InChIKeyGDTIHVNVBHXJQE-UHFFFAOYSA-N
MW589.77 g/mol
LogP6.76
Rot. Bonds21

About diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate

diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate (PubChem CID 139615711) has the molecular formula C33H51NO8 and a molecular weight of 589.77 g/mol. Its IUPAC name is diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate.

Molecular Properties

Compound Namediethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate
PubChem CID139615711
Molecular FormulaC33H51NO8
Molecular Weight589.77 g/mol
Exact Mass589.36
IUPAC Namediethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate
SMILESCCOC(=O)CC(CCCCCCCCCCC(CC(=O)OCC)C(=O)C(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H51NO8/c1-6-40-28(35)23-26(31(38)30(37)25-19-16-14-17-20-25)21-15-12-10-8-9-11-13-18-22-27(24-29(36)41-7-2)34-32(39)42-33(3,4)5/h14,16-17,19-20,26-27H,6-13,15,18,21-24H2,1-5H3,(H,34,39)
InChIKeyGDTIHVNVBHXJQE-UHFFFAOYSA-N
XLogP6.76
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 101377580
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
CID 175490254
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate
CID 101411554

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate?
The IUPAC name of diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate (CID 139615711) is diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate.
What is the SMILES notation for diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate?
The canonical SMILES for diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate is CCOC(=O)CC(CCCCCCCCCCC(CC(=O)OCC)C(=O)C(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate?
The InChIKey is GDTIHVNVBHXJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO8/c1-6-40-28(35)23-26(31(38)30(37)25-19-16-14-17-20-25)21-15-12-10-8-9-11-13-18-22-27(24-29(36)41-7-2)34-32(39)42-33(3,4)5/h14,16-17,19-20,26-27H,6-13,15,18,21-24H2,1-5H3,(H,34,39).
What are the key properties of diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate?
diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate has a molecular weight of 589.77 g/mol, XLogP of 6.76, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate is sourced from PubChem (CID 139615711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).