2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide

C31H36N8O9 — CID 136603744

IUPAC2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
SMILESNc1nc2c(ncn2CC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2[C@@H](O)C(O)[C@@H](CO)O[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C31H36N8O9/c32-31-37-26-23(29(46)38-31)33-15-39(26)13-21(41)34-18(11-16-7-3-1-4-8-16)27(44)35-19(12-17-9-5-2-6-10-17)28(45)36-22-25(43)24(42)20(14-40)48-30(22)47/h1-10,15,18-20,22,24-25,30,40,42-43,47H,11-14H2,(H,34,41)(H,35,44)(H,36,45)(H3,32,37,38,46)/t18?,19-,20+,22?,24?,25+,30+/m0/s1
InChIKeyQZSRWXOONJQUEK-HVDNXNJZSA-N
MW664.68 g/mol
LogP-2.93
Rot. Bonds12

About 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide

2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide (PubChem CID 136603744) has the molecular formula C31H36N8O9 and a molecular weight of 664.68 g/mol. Its IUPAC name is 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
PubChem CID136603744
Molecular FormulaC31H36N8O9
Molecular Weight664.68 g/mol
Exact Mass664.26
IUPAC Name2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
SMILESNc1nc2c(ncn2CC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2[C@@H](O)C(O)[C@@H](CO)O[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C31H36N8O9/c32-31-37-26-23(29(46)38-31)33-15-39(26)13-21(41)34-18(11-16-7-3-1-4-8-16)27(44)35-19(12-17-9-5-2-6-10-17)28(45)36-22-25(43)24(42)20(14-40)48-30(22)47/h1-10,15,18-20,22,24-25,30,40,42-43,47H,11-14H2,(H,34,41)(H,35,44)(H,36,45)(H3,32,37,38,46)/t18?,19-,20+,22?,24?,25+,30+/m0/s1
InChIKeyQZSRWXOONJQUEK-HVDNXNJZSA-N
XLogP-2.93
TPSA267.04 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.68
LogP ≤ 5-2.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 71109313
(2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide
CID 161340861
N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide
CID 123325772
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 135528846
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide
CID 135428920
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide
CID 135666000
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide (CID 136603744) is 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide is Nc1nc2c(ncn2CC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2[C@@H](O)C(O)[C@@H](CO)O[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
The InChIKey is QZSRWXOONJQUEK-HVDNXNJZSA-N. The full InChI is InChI=1S/C31H36N8O9/c32-31-37-26-23(29(46)38-31)33-15-39(26)13-21(41)34-18(11-16-7-3-1-4-8-16)27(44)35-19(12-17-9-5-2-6-10-17)28(45)36-22-25(43)24(42)20(14-40)48-30(22)47/h1-10,15,18-20,22,24-25,30,40,42-43,47H,11-14H2,(H,34,41)(H,35,44)(H,36,45)(H3,32,37,38,46)/t18?,19-,20+,22?,24?,25+,30+/m0/s1.
What are the key properties of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide has a molecular weight of 664.68 g/mol, XLogP of -2.93, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 136603744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).