tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H48ClFN8O7 — CID 156707204

IUPACtert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=Cc1c(F)c(Cl)cc(N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)NC3CC3)C2)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C37H48ClFN8O7/c1-11-22-23(17-46-20-42-27-28(46)40-19-41-29(27)47(32(50)53-35(5,6)7)33(51)54-36(8,9)10)25(16-24(38)26(22)39)45-15-14-37(18-45,30(48)43-21-12-13-21)44-31(49)52-34(2,3)4/h11,16,19-21H,1,12-15,17-18H2,2-10H3,(H,43,48)(H,44,49)/t37-/m1/s1
InChIKeyAVVKLHILTXZUST-DIPNUNPCSA-N
MW771.29 g/mol
LogP6.74
Rot. Bonds8

About tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156707204) has the molecular formula C37H48ClFN8O7 and a molecular weight of 771.29 g/mol. Its IUPAC name is tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID156707204
Molecular FormulaC37H48ClFN8O7
Molecular Weight771.29 g/mol
Exact Mass770.33
IUPAC Nametert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=Cc1c(F)c(Cl)cc(N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)NC3CC3)C2)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C37H48ClFN8O7/c1-11-22-23(17-46-20-42-27-28(46)40-19-41-29(27)47(32(50)53-35(5,6)7)33(51)54-36(8,9)10)25(16-24(38)26(22)39)45-15-14-37(18-45,30(48)43-21-12-13-21)44-31(49)52-34(2,3)4/h11,16,19-21H,1,12-15,17-18H2,2-10H3,(H,43,48)(H,44,49)/t37-/m1/s1
InChIKeyAVVKLHILTXZUST-DIPNUNPCSA-N
XLogP6.74
TPSA170.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.29
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-[[4-chloro-2-[(3R)-3-(2-cyclopropylacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-[(dimethylamino)methyl]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167690588
tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
CID 167549175
tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166874037
tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156637858
tert-butyl (2R)-5-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]methyl]-3,4-dichlorophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 164575129
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 169083456
tert-butyl N-(6-chloro-8-ethenyl-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 177160003
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
CID 174236879
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 146603090
methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
CID 130288074
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107320157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156707204) is tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=Cc1c(F)c(Cl)cc(N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)NC3CC3)C2)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21.
What is the InChIKey of tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is AVVKLHILTXZUST-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H48ClFN8O7/c1-11-22-23(17-46-20-42-27-28(46)40-19-41-29(27)47(32(50)53-35(5,6)7)33(51)54-36(8,9)10)25(16-24(38)26(22)39)45-15-14-37(18-45,30(48)43-21-12-13-21)44-31(49)52-34(2,3)4/h11,16,19-21H,1,12-15,17-18H2,2-10H3,(H,43,48)(H,44,49)/t37-/m1/s1.
What are the key properties of tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 771.29 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156707204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).