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

C31H35N5O5 — CID 70652029

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H35N5O5/c1-31(2,3)41-30(39)36(18-21-14-16-23(17-15-21)22-10-6-4-7-11-22)29-33-27-26(32-20-35(27)19-25(37)38)28(34-29)40-24-12-8-5-9-13-24/h5,8-9,12-17,20,22H,4,6-7,10-11,18-19H2,1-3H3,(H,37,38)
InChIKeyIYSXCGNTOLHMNZ-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.69
Rot. Bonds8

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

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid (PubChem CID 70652029) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid
PubChem CID70652029
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H35N5O5/c1-31(2,3)41-30(39)36(18-21-14-16-23(17-15-21)22-10-6-4-7-11-22)29-33-27-26(32-20-35(27)19-25(37)38)28(34-29)40-24-12-8-5-9-13-24/h5,8-9,12-17,20,22H,4,6-7,10-11,18-19H2,1-3H3,(H,37,38)
InChIKeyIYSXCGNTOLHMNZ-UHFFFAOYSA-N
XLogP6.69
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-phenoxypurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid (CID 70652029) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccccc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid?
The InChIKey is IYSXCGNTOLHMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2,3)41-30(39)36(18-21-14-16-23(17-15-21)22-10-6-4-7-11-22)29-33-27-26(32-20-35(27)19-25(37)38)28(34-29)40-24-12-8-5-9-13-24/h5,8-9,12-17,20,22H,4,6-7,10-11,18-19H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid has a molecular weight of 557.65 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid is sourced from PubChem (CID 70652029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).