tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate

C35H50N2O10 — CID 11104280

IUPACtert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCOCCOCCN(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C35H50N2O10/c1-34(2,3)46-31(39)23-36(24-32(40)47-35(4,5)6)17-19-42-21-22-43-20-18-37(33(41)45-27-29-15-11-8-12-16-29)25-30(38)44-26-28-13-9-7-10-14-28/h7-16H,17-27H2,1-6H3
InChIKeyVSEJFYKNUPOUHP-UHFFFAOYSA-N
MW658.79 g/mol
LogP4.39
Rot. Bonds19

About tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate

tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate (PubChem CID 11104280) has the molecular formula C35H50N2O10 and a molecular weight of 658.79 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate
PubChem CID11104280
Molecular FormulaC35H50N2O10
Molecular Weight658.79 g/mol
Exact Mass658.35
IUPAC Nametert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCOCCOCCN(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C35H50N2O10/c1-34(2,3)46-31(39)23-36(24-32(40)47-35(4,5)6)17-19-42-21-22-43-20-18-37(33(41)45-27-29-15-11-8-12-16-29)25-30(38)44-26-28-13-9-7-10-14-28/h7-16H,17-27H2,1-6H3
InChIKeyVSEJFYKNUPOUHP-UHFFFAOYSA-N
XLogP4.39
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
CID 90281999
2-[[2-hydroxy-2-[2-[2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl 2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 166948415
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl N-[2-[2-[2-[bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 10941903
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
CID 171748821
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid
CID 59622837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate (CID 11104280) is tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCOCCOCCN(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate?
The InChIKey is VSEJFYKNUPOUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O10/c1-34(2,3)46-31(39)23-36(24-32(40)47-35(4,5)6)17-19-42-21-22-43-20-18-37(33(41)45-27-29-15-11-8-12-16-29)25-30(38)44-26-28-13-9-7-10-14-28/h7-16H,17-27H2,1-6H3.
What are the key properties of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate?
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate has a molecular weight of 658.79 g/mol, XLogP of 4.39, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate is sourced from PubChem (CID 11104280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).