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

C34H56N2O14 — CID 166948415

IUPAC2-[[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
SMILESCOCCN(CC(=O)OCCN(CC(O)OCCOCCOCCOCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H56N2O14/c1-33(2,3)49-31(40)35(13-15-42-7)23-28(37)46-16-14-36(32(41)50-34(4,5)6)24-29(38)47-22-21-44-18-17-43-19-20-45-26-30(39)48-25-27-11-9-8-10-12-27/h8-12,29,38H,13-26H2,1-7H3
InChIKeyAAELOQNWYXNZNS-UHFFFAOYSA-N
MW716.82 g/mol
LogP2.78
Rot. Bonds24

About 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

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 (PubChem CID 166948415) has the molecular formula C34H56N2O14 and a molecular weight of 716.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID166948415
Molecular FormulaC34H56N2O14
Molecular Weight716.82 g/mol
Exact Mass716.37
IUPAC Name2-[[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
SMILESCOCCN(CC(=O)OCCN(CC(O)OCCOCCOCCOCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H56N2O14/c1-33(2,3)49-31(40)35(13-15-42-7)23-28(37)46-16-14-36(32(41)50-34(4,5)6)24-29(38)47-22-21-44-18-17-43-19-20-45-26-30(39)48-25-27-11-9-8-10-12-27/h8-12,29,38H,13-26H2,1-7H3
InChIKeyAAELOQNWYXNZNS-UHFFFAOYSA-N
XLogP2.78
TPSA178.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 146628905
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115
tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate
CID 10771542
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl 4-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 157021734
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(CC(=O)OCCN(CC(O)OCCOCCOCCOCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AAELOQNWYXNZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N2O14/c1-33(2,3)49-31(40)35(13-15-42-7)23-28(37)46-16-14-36(32(41)50-34(4,5)6)24-29(38)47-22-21-44-18-17-43-19-20-45-26-30(39)48-25-27-11-9-8-10-12-27/h8-12,29,38H,13-26H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 716.82 g/mol, XLogP of 2.78, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166948415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).