5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid

C21H26FN3O5 — CID 7156459

IUPAC5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CCCC(=O)O)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C21H26FN3O5/c1-13(2)25-20(29)19-16(9-10-23(19)17(26)7-4-8-18(27)28)24(21(25)30)12-14-5-3-6-15(22)11-14/h3,5-6,11,13,16,19H,4,7-10,12H2,1-2H3,(H,27,28)/t16-,19+/m1/s1
InChIKeyGUEVWDJWEVDMJG-APWZRJJASA-N
MW419.45 g/mol
LogP2.22
Rot. Bonds7

About 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid

5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid (PubChem CID 7156459) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
PubChem CID7156459
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CCCC(=O)O)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C21H26FN3O5/c1-13(2)25-20(29)19-16(9-10-23(19)17(26)7-4-8-18(27)28)24(21(25)30)12-14-5-3-6-15(22)11-14/h3,5-6,11,13,16,19H,4,7-10,12H2,1-2H3,(H,27,28)/t16-,19+/m1/s1
InChIKeyGUEVWDJWEVDMJG-APWZRJJASA-N
XLogP2.22
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(3-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)propanoyl)pyrrolidine-2-carboxylic acid
CID 7097339
(2R)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 7097097
2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156463
methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate
CID 7142929
5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7156465
2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7675202
2-[1-[2-[(8aS)-1,3-dioxo-2-[(1S)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7675156
5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7675165
5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7682087
2-[8-[(3-Fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
CID 68867805
(3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 118435881
6-(4-Fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 118435884

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid (CID 7156459) is 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid is CC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CCCC(=O)O)N(Cc2cccc(F)c2)C1=O.
What is the InChIKey of 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
The InChIKey is GUEVWDJWEVDMJG-APWZRJJASA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-13(2)25-20(29)19-16(9-10-23(19)17(26)7-4-8-18(27)28)24(21(25)30)12-14-5-3-6-15(22)11-14/h3,5-6,11,13,16,19H,4,7-10,12H2,1-2H3,(H,27,28)/t16-,19+/m1/s1.
What are the key properties of 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid has a molecular weight of 419.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid is sourced from PubChem (CID 7156459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).