tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

C41H59BN4O11 — CID 156631594

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
SMILESCC(C)(C)OC(=O)Cc1cn(CC(=O)N2CC(Oc3ccc(CCB4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)c(OC(=O)OC(C)(C)C)c3C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C41H59BN4O11/c1-37(2,3)53-32(48)19-26-20-46(44-43-26)23-31(47)45-21-27(22-45)51-28-14-13-24(15-16-42-56-30-18-25-17-29(40(25,10)11)41(30,12)57-42)34(52-36(50)55-39(7,8)9)33(28)35(49)54-38(4,5)6/h13-14,20,25,27,29-30H,15-19,21-23H2,1-12H3/t25-,29-,30+,41-/m0/s1
InChIKeyYKMXZAGLDGXDRG-WVYVLHQDSA-N
MW794.75 g/mol
LogP5.99
Rot. Bonds11

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (PubChem CID 156631594) has the molecular formula C41H59BN4O11 and a molecular weight of 794.75 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
PubChem CID156631594
Molecular FormulaC41H59BN4O11
Molecular Weight794.75 g/mol
Exact Mass794.43
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
SMILESCC(C)(C)OC(=O)Cc1cn(CC(=O)N2CC(Oc3ccc(CCB4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)c(OC(=O)OC(C)(C)C)c3C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C41H59BN4O11/c1-37(2,3)53-32(48)19-26-20-46(44-43-26)23-31(47)45-21-27(22-45)51-28-14-13-24(15-16-42-56-30-18-25-17-29(40(25,10)11)41(30,12)57-42)34(52-36(50)55-39(7,8)9)33(28)35(49)54-38(4,5)6/h13-14,20,25,27,29-30H,15-19,21-23H2,1-12H3/t25-,29-,30+,41-/m0/s1
InChIKeyYKMXZAGLDGXDRG-WVYVLHQDSA-N
XLogP5.99
TPSA166.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.75
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (CID 156631594) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is CC(C)(C)OC(=O)Cc1cn(CC(=O)N2CC(Oc3ccc(CCB4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)c(OC(=O)OC(C)(C)C)c3C(=O)OC(C)(C)C)C2)nn1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
The InChIKey is YKMXZAGLDGXDRG-WVYVLHQDSA-N. The full InChI is InChI=1S/C41H59BN4O11/c1-37(2,3)53-32(48)19-26-20-46(44-43-26)23-31(47)45-21-27(22-45)51-28-14-13-24(15-16-42-56-30-18-25-17-29(40(25,10)11)41(30,12)57-42)34(52-36(50)55-39(7,8)9)33(28)35(49)54-38(4,5)6/h13-14,20,25,27,29-30H,15-19,21-23H2,1-12H3/t25-,29-,30+,41-/m0/s1.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate has a molecular weight of 794.75 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 156631594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).