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

C30H42N6O4 — CID 56596483

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
SMILESCC(C)CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C30H42N6O4/c1-20(2)15-16-31-26-25-27(35(19-32-25)18-24(37)38)34-28(33-26)36(29(39)40-30(3,4)5)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h11-14,19-20,22H,6-10,15-18H2,1-5H3,(H,37,38)(H,31,33,34)
InChIKeyDWGHGRQZUJXBLH-UHFFFAOYSA-N
MW550.70 g/mol
LogP6.36
Rot. Bonds10

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

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid (PubChem CID 56596483) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
PubChem CID56596483
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
SMILESCC(C)CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C30H42N6O4/c1-20(2)15-16-31-26-25-27(35(19-32-25)18-24(37)38)34-28(33-26)36(29(39)40-30(3,4)5)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h11-14,19-20,22H,6-10,15-18H2,1-5H3,(H,37,38)(H,31,33,34)
InChIKeyDWGHGRQZUJXBLH-UHFFFAOYSA-N
XLogP6.36
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.36
H-Bond Donors ≤ 52
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-(3-methylbutylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid (CID 56596483) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid is CC(C)CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid?
The InChIKey is DWGHGRQZUJXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-20(2)15-16-31-26-25-27(35(19-32-25)18-24(37)38)34-28(33-26)36(29(39)40-30(3,4)5)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h11-14,19-20,22H,6-10,15-18H2,1-5H3,(H,37,38)(H,31,33,34).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid has a molecular weight of 550.70 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 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-(3-methylbutylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 56596483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).