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

C39H55ClN8O7 — CID 167690588

IUPACtert-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
SMILESCN(C)Cc1cc(Cl)cc(N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)CC3CC3)C2)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C39H55ClN8O7/c1-36(2,3)53-33(50)44-39(29(49)16-24-12-13-24)14-15-46(21-39)28-18-26(40)17-25(19-45(10)11)27(28)20-47-23-43-30-31(47)41-22-42-32(30)48(34(51)54-37(4,5)6)35(52)55-38(7,8)9/h17-18,22-24H,12-16,19-21H2,1-11H3,(H,44,50)/t39-/m1/s1
InChIKeyAFLJYHHOFXIEPI-LDLOPFEMSA-N
MW783.37 g/mol
LogP7.11
Rot. Bonds10

About 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

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 (PubChem CID 167690588) has the molecular formula C39H55ClN8O7 and a molecular weight of 783.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167690588
Molecular FormulaC39H55ClN8O7
Molecular Weight783.37 g/mol
Exact Mass782.39
IUPAC Nametert-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
SMILESCN(C)Cc1cc(Cl)cc(N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)CC3CC3)C2)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C39H55ClN8O7/c1-36(2,3)53-33(50)44-39(29(49)16-24-12-13-24)14-15-46(21-39)28-18-26(40)17-25(19-45(10)11)27(28)20-47-23-43-30-31(47)41-22-42-32(30)48(34(51)54-37(4,5)6)35(52)55-38(7,8)9/h17-18,22-24H,12-16,19-21H2,1-11H3,(H,44,50)/t39-/m1/s1
InChIKeyAFLJYHHOFXIEPI-LDLOPFEMSA-N
XLogP7.11
TPSA161.32 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.37
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
CID 174236879
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
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236942
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107320157
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
CID 154717362
tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate
CID 139185900

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1cc(Cl)cc(N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)CC3CC3)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-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?
The InChIKey is AFLJYHHOFXIEPI-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H55ClN8O7/c1-36(2,3)53-33(50)44-39(29(49)16-24-12-13-24)14-15-46(21-39)28-18-26(40)17-25(19-45(10)11)27(28)20-47-23-43-30-31(47)41-22-42-32(30)48(34(51)54-37(4,5)6)35(52)55-38(7,8)9/h17-18,22-24H,12-16,19-21H2,1-11H3,(H,44,50)/t39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 783.37 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167690588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).