tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide

C40H59N3O14 — CID 161047199

IUPACtert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide
SMILESCOc1ccc(N(CC(=O)OC(C)(C)C)CC(C)(C)C)c(OCCOc2cc([N+](=O)[O-])c(CO)cc2N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1.O=C=O
InChIInChI=1S/C39H59N3O12.CO2/c1-36(2,3)25-41(23-35(46)54-39(10,11)12)28-15-14-27(49-13)19-31(28)50-16-17-51-32-20-29(42(47)48)26(24-43)18-30(32)40(21-33(44)52-37(4,5)6)22-34(45)53-38(7,8)9;2-1-3/h14-15,18-20,43H,16-17,21-25H2,1-13H3;
InChIKeyUBQPZBOGNQOGJF-UHFFFAOYSA-N
MW805.92 g/mol
LogP5.65
Rot. Bonds17

About tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide

tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide (PubChem CID 161047199) has the molecular formula C40H59N3O14 and a molecular weight of 805.92 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide
PubChem CID161047199
Molecular FormulaC40H59N3O14
Molecular Weight805.92 g/mol
Exact Mass805.40
IUPAC Nametert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide
SMILESCOc1ccc(N(CC(=O)OC(C)(C)C)CC(C)(C)C)c(OCCOc2cc([N+](=O)[O-])c(CO)cc2N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1.O=C=O
InChIInChI=1S/C39H59N3O12.CO2/c1-36(2,3)25-41(23-35(46)54-39(10,11)12)28-15-14-27(49-13)19-31(28)50-16-17-51-32-20-29(42(47)48)26(24-43)18-30(32)40(21-33(44)52-37(4,5)6)22-34(45)53-38(7,8)9;2-1-3/h14-15,18-20,43H,16-17,21-25H2,1-13H3;
InChIKeyUBQPZBOGNQOGJF-UHFFFAOYSA-N
XLogP5.65
TPSA210.58 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.92
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide?
The IUPAC name of tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide (CID 161047199) is tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide is COc1ccc(N(CC(=O)OC(C)(C)C)CC(C)(C)C)c(OCCOc2cc([N+](=O)[O-])c(CO)cc2N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1.O=C=O.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide?
The InChIKey is UBQPZBOGNQOGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O12.CO2/c1-36(2,3)25-41(23-35(46)54-39(10,11)12)28-15-14-27(49-13)19-31(28)50-16-17-51-32-20-29(42(47)48)26(24-43)18-30(32)40(21-33(44)52-37(4,5)6)22-34(45)53-38(7,8)9;2-1-3/h14-15,18-20,43H,16-17,21-25H2,1-13H3;.
What are the key properties of tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide?
tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide has a molecular weight of 805.92 g/mol, XLogP of 5.65, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide is sourced from PubChem (CID 161047199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).