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]methylamino]-2-oxoethyl]benzoic acid

C32H33N7O6 — CID 59658991

IUPAC2-[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]-2-oxoethyl]benzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=O)Cc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C32H33N7O6/c1-2-33-32(43)38-29-26-30(36-17-35-29)39(18-37-26)23-14-21(16-34-24(40)15-20-10-6-7-11-22(20)31(41)42)27-28(23)45-25(44-27)13-12-19-8-4-3-5-9-19/h3-13,17-18,21,23,25,27-28H,2,14-16H2,1H3,(H,34,40)(H,41,42)(H2,33,35,36,38,43)/b13-12+/t21?,23?,25-,27?,28?/m0/s1
InChIKeyQFRBCKNSFNDEPW-PWTUBMBMSA-N
MW611.66 g/mol
LogP3.41
Rot. Bonds10

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]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]methylamino]-2-oxoethyl]benzoic acid (PubChem CID 59658991) has the molecular formula C32H33N7O6 and a molecular weight of 611.66 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]methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[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]-2-oxoethyl]benzoic acid
PubChem CID59658991
Molecular FormulaC32H33N7O6
Molecular Weight611.66 g/mol
Exact Mass611.25
IUPAC Name2-[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]-2-oxoethyl]benzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=O)Cc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C32H33N7O6/c1-2-33-32(43)38-29-26-30(36-17-35-29)39(18-37-26)23-14-21(16-34-24(40)15-20-10-6-7-11-22(20)31(41)42)27-28(23)45-25(44-27)13-12-19-8-4-3-5-9-19/h3-13,17-18,21,23,25,27-28H,2,14-16H2,1H3,(H,34,40)(H,41,42)(H2,33,35,36,38,43)/b13-12+/t21?,23?,25-,27?,28?/m0/s1
InChIKeyQFRBCKNSFNDEPW-PWTUBMBMSA-N
XLogP3.41
TPSA169.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.66
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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]methylamino]-2-oxoethyl]benzoic acid with MolForge

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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]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]methylamino]-2-oxoethyl]benzoic acid (CID 59658991) 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]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]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]methylamino]-2-oxoethyl]benzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=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]methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is QFRBCKNSFNDEPW-PWTUBMBMSA-N. The full InChI is InChI=1S/C32H33N7O6/c1-2-33-32(43)38-29-26-30(36-17-35-29)39(18-37-26)23-14-21(16-34-24(40)15-20-10-6-7-11-22(20)31(41)42)27-28(23)45-25(44-27)13-12-19-8-4-3-5-9-19/h3-13,17-18,21,23,25,27-28H,2,14-16H2,1H3,(H,34,40)(H,41,42)(H2,33,35,36,38,43)/b13-12+/t21?,23?,25-,27?,28?/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]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]methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 611.66 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 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]methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 59658991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).