[(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

C32H39ClN10O7S — CID 155381098

IUPAC[(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
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](OC(=O)CN(C)C(=O)CN)[C@H](OC(=O)CN(C)C(=O)CN)[C@]2(C(=O)NC)C[C@H]12
InChIInChI=1S/C32H39ClN10O7S/c1-5-10-37-29-25-30(40-20(39-29)9-7-17-6-8-19(33)51-17)43(16-38-25)26-18-11-32(18,31(48)36-2)28(50-24(47)15-42(4)22(45)13-35)27(26)49-23(46)14-41(3)21(44)12-34/h6,8,16,18,26-28H,5,10-15,34-35H2,1-4H3,(H,36,48)(H,37,39,40)/t18-,26-,27+,28+,32+/m1/s1
InChIKeyLAMSDQLPJUKDIN-ASHHNVMPSA-N
MW743.25 g/mol
LogP-0.27
Rot. Bonds13

About [(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

[(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 (PubChem CID 155381098) has the molecular formula C32H39ClN10O7S and a molecular weight of 743.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155381098
Molecular FormulaC32H39ClN10O7S
Molecular Weight743.25 g/mol
Exact Mass742.24
IUPAC Name[(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
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](OC(=O)CN(C)C(=O)CN)[C@H](OC(=O)CN(C)C(=O)CN)[C@]2(C(=O)NC)C[C@H]12
InChIInChI=1S/C32H39ClN10O7S/c1-5-10-37-29-25-30(40-20(39-29)9-7-17-6-8-19(33)51-17)43(16-38-25)26-18-11-32(18,31(48)36-2)28(50-24(47)15-42(4)22(45)13-35)27(26)49-23(46)14-41(3)21(44)12-34/h6,8,16,18,26-28H,5,10-15,34-35H2,1-4H3,(H,36,48)(H,37,39,40)/t18-,26-,27+,28+,32+/m1/s1
InChIKeyLAMSDQLPJUKDIN-ASHHNVMPSA-N
XLogP-0.27
TPSA229.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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,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
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
[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
[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,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
(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
4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid
CID 155380721
(1S,2R,3S,4R)-4-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426939
[(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
4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide
CID 155381000
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](OC(=O)CN(C)C(=O)CN)[C@H](OC(=O)CN(C)C(=O)CN)[C@]2(C(=O)NC)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is LAMSDQLPJUKDIN-ASHHNVMPSA-N. The full InChI is InChI=1S/C32H39ClN10O7S/c1-5-10-37-29-25-30(40-20(39-29)9-7-17-6-8-19(33)51-17)43(16-38-25)26-18-11-32(18,31(48)36-2)28(50-24(47)15-42(4)22(45)13-35)27(26)49-23(46)14-41(3)21(44)12-34/h6,8,16,18,26-28H,5,10-15,34-35H2,1-4H3,(H,36,48)(H,37,39,40)/t18-,26-,27+,28+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 743.25 g/mol, XLogP of -0.27, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155381098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).