[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

C30H37ClN8O5S — CID 155381033

IUPAC[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
SMILESCNC(=O)C12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)C(OC(=O)[C@@H](N)C(C)C)C2OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C30H37ClN8O5S/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/h7,9,12-14,16,19-20,22-24H,11,32-33H2,1-6H3,(H,35,42)(H,34,37,38)/t16?,19-,20-,22?,23?,24?,30?/m0/s1
InChIKeyFITWYHDVFZCUEQ-KDJZLCOOSA-N
MW657.20 g/mol
LogP2.08
Rot. Bonds9

About [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

[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 (PubChem CID 155381033) has the molecular formula C30H37ClN8O5S and a molecular weight of 657.20 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155381033
Molecular FormulaC30H37ClN8O5S
Molecular Weight657.20 g/mol
Exact Mass656.23
IUPAC Name[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
SMILESCNC(=O)C12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)C(OC(=O)[C@@H](N)C(C)C)C2OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C30H37ClN8O5S/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/h7,9,12-14,16,19-20,22-24H,11,32-33H2,1-6H3,(H,35,42)(H,34,37,38)/t16?,19-,20-,22?,23?,24?,30?/m0/s1
InChIKeyFITWYHDVFZCUEQ-KDJZLCOOSA-N
XLogP2.08
TPSA189.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.20
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
(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
[(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
(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
[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
CID 155381028
(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
4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid
CID 155381021
(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
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
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482816

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNC(=O)C12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)C(OC(=O)[C@@H](N)C(C)C)C2OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [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?
The InChIKey is FITWYHDVFZCUEQ-KDJZLCOOSA-N. The full InChI is InChI=1S/C30H37ClN8O5S/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/h7,9,12-14,16,19-20,22-24H,11,32-33H2,1-6H3,(H,35,42)(H,34,37,38)/t16?,19-,20-,22?,23?,24?,30?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 657.20 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155381033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).