2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid

C33H35N7O6 — CID 59659021

About 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid

2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid (PubChem CID 59659021) has the molecular formula C33H35N7O6 and a molecular weight of 625.69 g/mol. Its IUPAC name is 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid
• PubChem CID: 59659021
• Molecular Formula: C33H35N7O6
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.26
• IUPAC Name: 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1CC(CN(C)C(=O)Cc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
• InChI: InChI=1S/C33H35N7O6/c1-3-34-33(44)38-30-27-31(36-18-35-30)40(19-37-27)24-15-22(17-39(2)25(41)16-21-11-7-8-12-23(21)32(42)43)28-29(24)46-26(45-28)14-13-20-9-5-4-6-10-20/h4-14,18-19,22,24,26,28-29H,3,15-17H2,1-2H3,(H,42,43)(H2,34,35,36,38,44)/b14-13+/t22?,24?,26-,28?,29?/m0/s1
• InChIKey: BTYCFLFPQTVYAG-SSRUKODUSA-N
• XLogP: 3.75
• TPSA: 160.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid?

The IUPAC name of 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid (CID 59659021) is 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid?

The canonical SMILES for 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CN(C)C(=O)Cc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.

What is the InChIKey of 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid?

The InChIKey is BTYCFLFPQTVYAG-SSRUKODUSA-N. The full InChI is InChI=1S/C33H35N7O6/c1-3-34-33(44)38-30-27-31(36-18-35-30)40(19-37-27)24-15-22(17-39(2)25(41)16-21-11-7-8-12-23(21)32(42)43)28-29(24)46-26(45-28)14-13-20-9-5-4-6-10-20/h4-14,18-19,22,24,26,28-29H,3,15-17H2,1-2H3,(H,42,43)(H2,34,35,36,38,44)/b14-13+/t22?,24?,26-,28?,29?/m0/s1.

What are the key properties of 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid?

2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 625.69 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 59659021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).