3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid

C28H34N6O6 — CID 67123173

IUPAC3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)n1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H34N6O6/c1-2-40-27(38)21(16-22(35)36)34-17-29-23-24(33-12-14-39-15-13-33)30-28(31-25(23)34)32-26(37)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18,21H,2-7,12-16H2,1H3,(H,35,36)(H,30,31,32,37)
InChIKeySNDDNEVMORIBLW-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.54
Rot. Bonds9

About 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid

3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 67123173) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid
PubChem CID67123173
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)n1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H34N6O6/c1-2-40-27(38)21(16-22(35)36)34-17-29-23-24(33-12-14-39-15-13-33)30-28(31-25(23)34)32-26(37)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18,21H,2-7,12-16H2,1H3,(H,35,36)(H,30,31,32,37)
InChIKeySNDDNEVMORIBLW-UHFFFAOYSA-N
XLogP3.54
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid (CID 67123173) is 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)n1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is SNDDNEVMORIBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-2-40-27(38)21(16-22(35)36)34-17-29-23-24(33-12-14-39-15-13-33)30-28(31-25(23)34)32-26(37)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18,21H,2-7,12-16H2,1H3,(H,35,36)(H,30,31,32,37).
What are the key properties of 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid?
3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 550.62 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 67123173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).