tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate

C28H38N2O8 — CID 11027834

IUPACtert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate
SMILESCCOC(=O)C[C@]12[C@@H]3CCN(C(=O)OC(C)(C)C)[C@H]1[C@](C=O)(CO)C[C@H]3C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C28H38N2O8/c1-6-37-22(33)14-28-21-11-12-29(25(35)38-26(2,3)4)24(28)27(16-31,17-32)13-20(21)23(34)30(28)15-18-7-9-19(36-5)10-8-18/h7-10,16,20-21,24,32H,6,11-15,17H2,1-5H3/t20-,21-,24+,27-,28+/m1/s1
InChIKeyYQYUAKHTDXJLHU-OHUVHDHSSA-N
MW530.62 g/mol
LogP2.55
Rot. Bonds8

About tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate

tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate (PubChem CID 11027834) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate
PubChem CID11027834
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Nametert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate
SMILESCCOC(=O)C[C@]12[C@@H]3CCN(C(=O)OC(C)(C)C)[C@H]1[C@](C=O)(CO)C[C@H]3C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C28H38N2O8/c1-6-37-22(33)14-28-21-11-12-29(25(35)38-26(2,3)4)24(28)27(16-31,17-32)13-20(21)23(34)30(28)15-18-7-9-19(36-5)10-8-18/h7-10,16,20-21,24,32H,6,11-15,17H2,1-5H3/t20-,21-,24+,27-,28+/m1/s1
InChIKeyYQYUAKHTDXJLHU-OHUVHDHSSA-N
XLogP2.55
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate?
The IUPAC name of tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate (CID 11027834) is tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate is CCOC(=O)C[C@]12[C@@H]3CCN(C(=O)OC(C)(C)C)[C@H]1[C@](C=O)(CO)C[C@H]3C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate?
The InChIKey is YQYUAKHTDXJLHU-OHUVHDHSSA-N. The full InChI is InChI=1S/C28H38N2O8/c1-6-37-22(33)14-28-21-11-12-29(25(35)38-26(2,3)4)24(28)27(16-31,17-32)13-20(21)23(34)30(28)15-18-7-9-19(36-5)10-8-18/h7-10,16,20-21,24,32H,6,11-15,17H2,1-5H3/t20-,21-,24+,27-,28+/m1/s1.
What are the key properties of tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate?
tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate is sourced from PubChem (CID 11027834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).