tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate

C37H56N8O6 — CID 170358186

IUPACtert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)c1cnn2c(N(Cc3cccc(N)c3)C(=O)OC(C)(C)C)nc(CC(C)(C)OC(=O)N[C@H]3CCC(C)(C)N(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C37H56N8O6/c1-23(2)27-20-39-45-29(27)41-28(42-30(45)43(32(47)50-34(3,4)5)21-24-14-13-15-25(38)18-24)19-37(11,12)49-31(46)40-26-16-17-36(9,10)44(22-26)33(48)51-35(6,7)8/h13-15,18,20,23,26H,16-17,19,21-22,38H2,1-12H3,(H,40,46)/t26-/m0/s1
InChIKeyKBJFKMGBIFBWFP-SANMLTNESA-N
MW708.91 g/mol
LogP7.00
Rot. Bonds8

About tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 170358186) has the molecular formula C37H56N8O6 and a molecular weight of 708.91 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate
PubChem CID170358186
Molecular FormulaC37H56N8O6
Molecular Weight708.91 g/mol
Exact Mass708.43
IUPAC Nametert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)c1cnn2c(N(Cc3cccc(N)c3)C(=O)OC(C)(C)C)nc(CC(C)(C)OC(=O)N[C@H]3CCC(C)(C)N(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C37H56N8O6/c1-23(2)27-20-39-45-29(27)41-28(42-30(45)43(32(47)50-34(3,4)5)21-24-14-13-15-25(38)18-24)19-37(11,12)49-31(46)40-26-16-17-36(9,10)44(22-26)33(48)51-35(6,7)8/h13-15,18,20,23,26H,16-17,19,21-22,38H2,1-12H3,(H,40,46)/t26-/m0/s1
InChIKeyKBJFKMGBIFBWFP-SANMLTNESA-N
XLogP7.00
TPSA166.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3-aminophenyl)methyl]-N-(5-piperidin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
CID 170358401
tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
CID 170358204
3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 170358151
tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 170358269
tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate
CID 170358327
tert-butyl N-benzyl-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 59534344
tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 170599102
tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate
CID 170358179
(5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid
CID 170358082
4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
CID 122536987
(1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 171798413
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 163790869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate (CID 170358186) is tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate is CC(C)c1cnn2c(N(Cc3cccc(N)c3)C(=O)OC(C)(C)C)nc(CC(C)(C)OC(=O)N[C@H]3CCC(C)(C)N(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is KBJFKMGBIFBWFP-SANMLTNESA-N. The full InChI is InChI=1S/C37H56N8O6/c1-23(2)27-20-39-45-29(27)41-28(42-30(45)43(32(47)50-34(3,4)5)21-24-14-13-15-25(38)18-24)19-37(11,12)49-31(46)40-26-16-17-36(9,10)44(22-26)33(48)51-35(6,7)8/h13-15,18,20,23,26H,16-17,19,21-22,38H2,1-12H3,(H,40,46)/t26-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 708.91 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[1-[4-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 170358186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).