2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid

C29H38N6O5 — CID 53319496

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C29H38N6O5/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37)
InChIKeyJMZQDYCCJURDOX-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.74
Rot. Bonds7

About 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 53319496) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
PubChem CID53319496
Molecular FormulaC29H38N6O5
Molecular Weight550.66 g/mol
Exact Mass550.29
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C29H38N6O5/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37)
InChIKeyJMZQDYCCJURDOX-UHFFFAOYSA-N
XLogP4.74
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 53319496) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The InChIKey is JMZQDYCCJURDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid has a molecular weight of 550.66 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 53319496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).