tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate

C37H40Br4N4O7 — CID 11535343

IUPACtert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)c(Br)c(Br)c2C2(CC(=O)N2)C1(O)C#CC(C)(C)c1nc(Br)n(COCc2ccccc2)c1CC1COC(C)(C)O1
InChIInChI=1S/C37H40Br4N4O7/c1-33(2,3)52-32(47)45-24-16-23(38)28(39)29(40)27(24)36(17-26(46)43-36)37(45,48)14-13-34(4,5)30-25(15-22-19-50-35(6,7)51-22)44(31(41)42-30)20-49-18-21-11-9-8-10-12-21/h8-12,16,22,48H,15,17-20H2,1-7H3,(H,43,46)
InChIKeyLLAZGGYYCSQRNQ-UHFFFAOYSA-N
MW972.36 g/mol
LogP7.94
Rot. Bonds7

About tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate

tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate (PubChem CID 11535343) has the molecular formula C37H40Br4N4O7 and a molecular weight of 972.36 g/mol. Its IUPAC name is tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate
PubChem CID11535343
Molecular FormulaC37H40Br4N4O7
Molecular Weight972.36 g/mol
Exact Mass967.96
IUPAC Nametert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)c(Br)c(Br)c2C2(CC(=O)N2)C1(O)C#CC(C)(C)c1nc(Br)n(COCc2ccccc2)c1CC1COC(C)(C)O1
InChIInChI=1S/C37H40Br4N4O7/c1-33(2,3)52-32(47)45-24-16-23(38)28(39)29(40)27(24)36(17-26(46)43-36)37(45,48)14-13-34(4,5)30-25(15-22-19-50-35(6,7)51-22)44(31(41)42-30)20-49-18-21-11-9-8-10-12-21/h8-12,16,22,48H,15,17-20H2,1-7H3,(H,43,46)
InChIKeyLLAZGGYYCSQRNQ-UHFFFAOYSA-N
XLogP7.94
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.36
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-2-methylpropanoate
CID 11712976
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
(2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one
CID 11578637
5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 11259712
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine
CID 156805361
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-2,3-dimethyl-5-phenylmethoxypentan-2-yl] carbamate
CID 151727457
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate (CID 11535343) is tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate is CC(C)(C)OC(=O)N1c2cc(Br)c(Br)c(Br)c2C2(CC(=O)N2)C1(O)C#CC(C)(C)c1nc(Br)n(COCc2ccccc2)c1CC1COC(C)(C)O1.
What is the InChIKey of tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate?
The InChIKey is LLAZGGYYCSQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Br4N4O7/c1-33(2,3)52-32(47)45-24-16-23(38)28(39)29(40)27(24)36(17-26(46)43-36)37(45,48)14-13-34(4,5)30-25(15-22-19-50-35(6,7)51-22)44(31(41)42-30)20-49-18-21-11-9-8-10-12-21/h8-12,16,22,48H,15,17-20H2,1-7H3,(H,43,46).
What are the key properties of tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate?
tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate has a molecular weight of 972.36 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4',5',6'-tribromo-2'-[3-[2-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(phenylmethoxymethyl)imidazol-4-yl]-3-methylbut-1-ynyl]-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate is sourced from PubChem (CID 11535343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).