[(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate

C30H39FN8O5S — CID 155380989

IUPAC[(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate
SMILESCNC(=O)[C@@]12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](OC(O)[C@@H](N)C(C)C)[C@@H]2OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C30H39FN8O5S/c1-13(2)19(32)27(40)43-23-22(16-11-30(16,29(42)35-6)24(23)44-28(41)20(33)14(3)4)39-12-36-21-25(34-5)37-18(38-26(21)39)10-8-15-7-9-17(31)45-15/h7,9,12-14,16,19-20,22-24,27,40H,11,32-33H2,1-6H3,(H,35,42)(H,34,37,38)/t16?,19-,20-,22?,23-,24-,27?,30-/m0/s1
InChIKeyZTNJIRXWRMERPU-BJSNFJKVSA-N
MW642.76 g/mol
LogP1.36
Rot. Bonds10

About [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate

[(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 155380989) has the molecular formula C30H39FN8O5S and a molecular weight of 642.76 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate
PubChem CID155380989
Molecular FormulaC30H39FN8O5S
Molecular Weight642.76 g/mol
Exact Mass642.27
IUPAC Name[(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate
SMILESCNC(=O)[C@@]12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](OC(O)[C@@H](N)C(C)C)[C@@H]2OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C30H39FN8O5S/c1-13(2)19(32)27(40)43-23-22(16-11-30(16,29(42)35-6)24(23)44-28(41)20(33)14(3)4)39-12-36-21-25(34-5)37-18(38-26(21)39)10-8-15-7-9-17(31)45-15/h7,9,12-14,16,19-20,22-24,27,40H,11,32-33H2,1-6H3,(H,35,42)(H,34,37,38)/t16?,19-,20-,22?,23-,24-,27?,30-/m0/s1
InChIKeyZTNJIRXWRMERPU-BJSNFJKVSA-N
XLogP1.36
TPSA192.53 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate
CID 155381033
[(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
CID 155380911
ethyl (1S,2R,3S,4R,5S)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
CID 162657269
(1S,2R,3S,4R)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426936
[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
CID 155381005
4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid
CID 155380969
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154694125
(1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 155380963
CID 163880479
CID 163880479
(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154827198
(1R,2R,4R)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123435
[(1S,2R,3S,4R,5S)-2-[2-[(2-aminoacetyl)-methylamino]acetyl]oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-[(2-aminoacetyl)-methylamino]acetate
CID 155381098

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate (CID 155380989) is [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate is CNC(=O)[C@@]12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](OC(O)[C@@H](N)C(C)C)[C@@H]2OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZTNJIRXWRMERPU-BJSNFJKVSA-N. The full InChI is InChI=1S/C30H39FN8O5S/c1-13(2)19(32)27(40)43-23-22(16-11-30(16,29(42)35-6)24(23)44-28(41)20(33)14(3)4)39-12-36-21-25(34-5)37-18(38-26(21)39)10-8-15-7-9-17(31)45-15/h7,9,12-14,16,19-20,22-24,27,40H,11,32-33H2,1-6H3,(H,35,42)(H,34,37,38)/t16?,19-,20-,22?,23-,24-,27?,30-/m0/s1.
What are the key properties of [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate?
[(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 642.76 g/mol, XLogP of 1.36, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155380989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).