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

C37H52Cl2N6O9 — CID 164575129

IUPACtert-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
SMILESCC(CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Oc1ccc(Cl)c(Cl)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C37H52Cl2N6O9/c1-21(14-16-24(30(46)51-34(2,3)4)43-31(47)52-35(5,6)7)50-25-17-15-23(38)26(39)22(25)18-44-20-42-27-28(44)40-19-41-29(27)45(32(48)53-36(8,9)10)33(49)54-37(11,12)13/h15,17,19-21,24H,14,16,18H2,1-13H3,(H,43,47)/t21?,24-/m1/s1
InChIKeyHVHVYWCCMHISPU-MQNHUJCZSA-N
MW795.76 g/mol
LogP8.64
Rot. Bonds10

About 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

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 (PubChem CID 164575129) has the molecular formula C37H52Cl2N6O9 and a molecular weight of 795.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164575129
Molecular FormulaC37H52Cl2N6O9
Molecular Weight795.76 g/mol
Exact Mass794.32
IUPAC Nametert-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
SMILESCC(CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Oc1ccc(Cl)c(Cl)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C37H52Cl2N6O9/c1-21(14-16-24(30(46)51-34(2,3)4)43-31(47)52-35(5,6)7)50-25-17-15-23(38)26(39)22(25)18-44-20-42-27-28(44)40-19-41-29(27)45(32(48)53-36(8,9)10)33(49)54-37(11,12)13/h15,17,19-21,24H,14,16,18H2,1-13H3,(H,43,47)/t21?,24-/m1/s1
InChIKeyHVHVYWCCMHISPU-MQNHUJCZSA-N
XLogP8.64
TPSA173.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.76
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate
CID 175291439
tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
CID 166874038
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-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144949246
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
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
methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
CID 130288074
tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140644535
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 110145508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Oc1ccc(Cl)c(Cl)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21.
What is the InChIKey of 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?
The InChIKey is HVHVYWCCMHISPU-MQNHUJCZSA-N. The full InChI is InChI=1S/C37H52Cl2N6O9/c1-21(14-16-24(30(46)51-34(2,3)4)43-31(47)52-35(5,6)7)50-25-17-15-23(38)26(39)22(25)18-44-20-42-27-28(44)40-19-41-29(27)45(32(48)53-36(8,9)10)33(49)54-37(11,12)13/h15,17,19-21,24H,14,16,18H2,1-13H3,(H,43,47)/t21?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 795.76 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164575129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).