N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide

C28H34N6O5S — CID 146000386

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cncnc32)cc1
InChIInChI=1S/C28H34N6O5S/c1-20(2)15-34(40(37,38)23-11-9-22(39-3)10-12-23)16-26(35)24(13-21-7-5-4-6-8-21)32-27(36)17-33-19-31-25-14-29-18-30-28(25)33/h4-12,14,18-20,24,26,35H,13,15-17H2,1-3H3,(H,32,36)/t24-,26+/m0/s1
InChIKeyXAWZWCCXPPUERX-AZGAKELHSA-N
MW566.68 g/mol
LogP2.27
Rot. Bonds13

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide (PubChem CID 146000386) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide
PubChem CID146000386
Molecular FormulaC28H34N6O5S
Molecular Weight566.68 g/mol
Exact Mass566.23
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cncnc32)cc1
InChIInChI=1S/C28H34N6O5S/c1-20(2)15-34(40(37,38)23-11-9-22(39-3)10-12-23)16-26(35)24(13-21-7-5-4-6-8-21)32-27(36)17-33-19-31-25-14-29-18-30-28(25)33/h4-12,14,18-20,24,26,35H,13,15-17H2,1-3H3,(H,32,36)/t24-,26+/m0/s1
InChIKeyXAWZWCCXPPUERX-AZGAKELHSA-N
XLogP2.27
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide (CID 146000386) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cncnc32)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide?
The InChIKey is XAWZWCCXPPUERX-AZGAKELHSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-20(2)15-34(40(37,38)23-11-9-22(39-3)10-12-23)16-26(35)24(13-21-7-5-4-6-8-21)32-27(36)17-33-19-31-25-14-29-18-30-28(25)33/h4-12,14,18-20,24,26,35H,13,15-17H2,1-3H3,(H,32,36)/t24-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide has a molecular weight of 566.68 g/mol, XLogP of 2.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide is sourced from PubChem (CID 146000386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).