2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid

C31H32FN7O6 — CID 59439338

IUPAC2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CC(=O)Nc2c(F)cccc2C(=O)O)C2O[C@H](CCc3ccccc3)OC21
InChIInChI=1S/C31H32FN7O6/c1-2-33-31(43)38-28-25-29(35-15-34-28)39(16-36-25)21-13-18(14-22(40)37-24-19(30(41)42)9-6-10-20(24)32)26-27(21)45-23(44-26)12-11-17-7-4-3-5-8-17/h3-10,15-16,18,21,23,26-27H,2,11-14H2,1H3,(H,37,40)(H,41,42)(H2,33,34,35,38,43)/t18?,21?,23-,26?,27?/m0/s1
InChIKeyKLGVLSVDURKZKV-BEUFCQOISA-N
MW617.64 g/mol
LogP4.14
Rot. Bonds10

About 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid

2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid (PubChem CID 59439338) has the molecular formula C31H32FN7O6 and a molecular weight of 617.64 g/mol. Its IUPAC name is 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid
PubChem CID59439338
Molecular FormulaC31H32FN7O6
Molecular Weight617.64 g/mol
Exact Mass617.24
IUPAC Name2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CC(=O)Nc2c(F)cccc2C(=O)O)C2O[C@H](CCc3ccccc3)OC21
InChIInChI=1S/C31H32FN7O6/c1-2-33-31(43)38-28-25-29(35-15-34-28)39(16-36-25)21-13-18(14-22(40)37-24-19(30(41)42)9-6-10-20(24)32)26-27(21)45-23(44-26)12-11-17-7-4-3-5-8-17/h3-10,15-16,18,21,23,26-27H,2,11-14H2,1H3,(H,37,40)(H,41,42)(H2,33,34,35,38,43)/t18?,21?,23-,26?,27?/m0/s1
InChIKeyKLGVLSVDURKZKV-BEUFCQOISA-N
XLogP4.14
TPSA169.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.64
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid with MolForge

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Related Compounds

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]ethyl]-3-fluorobenzoic acid
CID 59659028
2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]-3-fluorobenzoic acid
CID 59658855
2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid
CID 68744573
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
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-fluorobenzoic acid
CID 91571968
3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 24769595
4-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]-1,3-thiazole-5-carboxylic acid
CID 59658877
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
2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid
CID 161315527
2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid
CID 160969283
2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-2-oxoethyl]benzoic acid
CID 59659018
ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 143324331

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid (CID 59439338) is 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CC(=O)Nc2c(F)cccc2C(=O)O)C2O[C@H](CCc3ccccc3)OC21.
What is the InChIKey of 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid?
The InChIKey is KLGVLSVDURKZKV-BEUFCQOISA-N. The full InChI is InChI=1S/C31H32FN7O6/c1-2-33-31(43)38-28-25-29(35-15-34-28)39(16-36-25)21-13-18(14-22(40)37-24-19(30(41)42)9-6-10-20(24)32)26-27(21)45-23(44-26)12-11-17-7-4-3-5-8-17/h3-10,15-16,18,21,23,26-27H,2,11-14H2,1H3,(H,37,40)(H,41,42)(H2,33,34,35,38,43)/t18?,21?,23-,26?,27?/m0/s1.
What are the key properties of 2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid?
2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid has a molecular weight of 617.64 g/mol, XLogP of 4.14, 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-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 59439338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).