2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid

C31H39N7O5 — CID 59658897

IUPAC2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CNCC2CCCCC2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C31H39N7O5/c1-2-33-31(41)37-28-25-29(35-17-34-28)38(18-36-25)23-14-21(16-32-15-20-10-6-7-11-22(20)30(39)40)26-27(23)43-24(42-26)13-12-19-8-4-3-5-9-19/h3-5,8-9,12-13,17-18,20-24,26-27,32H,2,6-7,10-11,14-16H2,1H3,(H,39,40)(H2,33,34,35,37,41)/b13-12+/t20?,21?,22?,23?,24-,26?,27?/m0/s1
InChIKeyIHFCIQBFBXXONL-POYAGIBKSA-N
MW589.70 g/mol
LogP3.83
Rot. Bonds10

About 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid

2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 59658897) has the molecular formula C31H39N7O5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID59658897
Molecular FormulaC31H39N7O5
Molecular Weight589.70 g/mol
Exact Mass589.30
IUPAC Name2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CNCC2CCCCC2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C31H39N7O5/c1-2-33-31(41)37-28-25-29(35-17-34-28)38(18-36-25)23-14-21(16-32-15-20-10-6-7-11-22(20)30(39)40)26-27(23)43-24(42-26)13-12-19-8-4-3-5-9-19/h3-5,8-9,12-13,17-18,20-24,26-27,32H,2,6-7,10-11,14-16H2,1H3,(H,39,40)(H2,33,34,35,37,41)/b13-12+/t20?,21?,22?,23?,24-,26?,27?/m0/s1
InChIKeyIHFCIQBFBXXONL-POYAGIBKSA-N
XLogP3.83
TPSA152.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid (CID 59658897) is 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CNCC2CCCCC2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.
What is the InChIKey of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IHFCIQBFBXXONL-POYAGIBKSA-N. The full InChI is InChI=1S/C31H39N7O5/c1-2-33-31(41)37-28-25-29(35-17-34-28)38(18-36-25)23-14-21(16-32-15-20-10-6-7-11-22(20)30(39)40)26-27(23)43-24(42-26)13-12-19-8-4-3-5-9-19/h3-5,8-9,12-13,17-18,20-24,26-27,32H,2,6-7,10-11,14-16H2,1H3,(H,39,40)(H2,33,34,35,37,41)/b13-12+/t20?,21?,22?,23?,24-,26?,27?/m0/s1.
What are the key properties of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 589.70 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59658897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).