2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

C31H34N6O7 — CID 56595751

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H34N6O7/c1-31(2,3)44-30(40)36(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-33-27-26(32-19-35(27)18-25(38)39)28(34-29)43-24-11-7-10-23(16-24)37(41)42/h7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39)
InChIKeyJBRBLFXPMDOSPA-UHFFFAOYSA-N
MW602.65 g/mol
LogP6.60
Rot. Bonds9

About 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (PubChem CID 56595751) has the molecular formula C31H34N6O7 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
PubChem CID56595751
Molecular FormulaC31H34N6O7
Molecular Weight602.65 g/mol
Exact Mass602.25
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H34N6O7/c1-31(2,3)44-30(40)36(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-33-27-26(32-19-35(27)18-25(38)39)28(34-29)43-24-11-7-10-23(16-24)37(41)42/h7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39)
InChIKeyJBRBLFXPMDOSPA-UHFFFAOYSA-N
XLogP6.60
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(3-nitrophenoxy)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (CID 56595751) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
The InChIKey is JBRBLFXPMDOSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O7/c1-31(2,3)44-30(40)36(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-33-27-26(32-19-35(27)18-25(38)39)28(34-29)43-24-11-7-10-23(16-24)37(41)42/h7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid has a molecular weight of 602.65 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 56595751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).