5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate

C48H69BrN10O12 — CID 87067058

IUPAC5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate
SMILESCOC(=O)C(C)CC(C(=O)OC(C)(C)C)n1cc(CN(Cc2cn(C(CC(C)C(=O)OC)C(=O)OC(C)(C)C)nn2)Cc2cn(C(CC(C)(C)C(=O)OCCCOC(=O)CBr)c3ccccc3)nn2)nn1
InChIInChI=1S/C48H69BrN10O12/c1-31(41(61)66-11)21-37(43(63)70-46(3,4)5)57-28-34(50-53-57)25-56(26-35-29-58(54-51-35)38(22-32(2)42(62)67-12)44(64)71-47(6,7)8)27-36-30-59(55-52-36)39(33-17-14-13-15-18-33)23-48(9,10)45(65)69-20-16-19-68-40(60)24-49/h13-15,17-18,28-32,37-39H,16,19-27H2,1-12H3
InChIKeyHUYSOYHEHRFJGN-UHFFFAOYSA-N
MW1058.04 g/mol
LogP5.70
Rot. Bonds26

About 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate

5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate (PubChem CID 87067058) has the molecular formula C48H69BrN10O12 and a molecular weight of 1058.04 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate
PubChem CID87067058
Molecular FormulaC48H69BrN10O12
Molecular Weight1058.04 g/mol
Exact Mass1056.43
IUPAC Name5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate
SMILESCOC(=O)C(C)CC(C(=O)OC(C)(C)C)n1cc(CN(Cc2cn(C(CC(C)C(=O)OC)C(=O)OC(C)(C)C)nn2)Cc2cn(C(CC(C)(C)C(=O)OCCCOC(=O)CBr)c3ccccc3)nn2)nn1
InChIInChI=1S/C48H69BrN10O12/c1-31(41(61)66-11)21-37(43(63)70-46(3,4)5)57-28-34(50-53-57)25-56(26-35-29-58(54-51-35)38(22-32(2)42(62)67-12)44(64)71-47(6,7)8)27-36-30-59(55-52-36)39(33-17-14-13-15-18-33)23-48(9,10)45(65)69-20-16-19-68-40(60)24-49/h13-15,17-18,28-32,37-39H,16,19-27H2,1-12H3
InChIKeyHUYSOYHEHRFJGN-UHFFFAOYSA-N
XLogP5.70
TPSA253.17 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.04
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate (CID 87067058) is 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate is COC(=O)C(C)CC(C(=O)OC(C)(C)C)n1cc(CN(Cc2cn(C(CC(C)C(=O)OC)C(=O)OC(C)(C)C)nn2)Cc2cn(C(CC(C)(C)C(=O)OCCCOC(=O)CBr)c3ccccc3)nn2)nn1.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate?
The InChIKey is HUYSOYHEHRFJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69BrN10O12/c1-31(41(61)66-11)21-37(43(63)70-46(3,4)5)57-28-34(50-53-57)25-56(26-35-29-58(54-51-35)38(22-32(2)42(62)67-12)44(64)71-47(6,7)8)27-36-30-59(55-52-36)39(33-17-14-13-15-18-33)23-48(9,10)45(65)69-20-16-19-68-40(60)24-49/h13-15,17-18,28-32,37-39H,16,19-27H2,1-12H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate?
5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate has a molecular weight of 1058.04 g/mol, XLogP of 5.70, 26 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 4-[4-[[[1-[4-[3-(2-bromoacetyl)oxypropoxy]-3,3-dimethyl-4-oxo-1-phenylbutyl]triazol-4-yl]methyl-[[1-[5-methoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylpentanedioate is sourced from PubChem (CID 87067058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).