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

C23H30FN3O5 — CID 7156465

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]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CC(C)(C)CC(=O)O)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C23H30FN3O5/c1-14(2)27-21(31)20-17(26(22(27)32)13-15-6-5-7-16(24)10-15)8-9-25(20)18(28)11-23(3,4)12-19(29)30/h5-7,10,14,17,20H,8-9,11-13H2,1-4H3,(H,29,30)/t17-,20+/m1/s1
InChIKeyOEIWIPCVACIPEX-XLIONFOSSA-N
MW447.51 g/mol
LogP2.86
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]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 7156465) has the molecular formula C23H30FN3O5 and a molecular weight of 447.51 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]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID7156465
Molecular FormulaC23H30FN3O5
Molecular Weight447.51 g/mol
Exact Mass447.22
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]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CC(C)(C)CC(=O)O)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C23H30FN3O5/c1-14(2)27-21(31)20-17(26(22(27)32)13-15-6-5-7-16(24)10-15)8-9-25(20)18(28)11-23(3,4)12-19(29)30/h5-7,10,14,17,20H,8-9,11-13H2,1-4H3,(H,29,30)/t17-,20+/m1/s1
InChIKeyOEIWIPCVACIPEX-XLIONFOSSA-N
XLogP2.86
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid (CID 7156465) 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]-3,3-dimethyl-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]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid is CC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CC(C)(C)CC(=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]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is OEIWIPCVACIPEX-XLIONFOSSA-N. The full InChI is InChI=1S/C23H30FN3O5/c1-14(2)27-21(31)20-17(26(22(27)32)13-15-6-5-7-16(24)10-15)8-9-25(20)18(28)11-23(3,4)12-19(29)30/h5-7,10,14,17,20H,8-9,11-13H2,1-4H3,(H,29,30)/t17-,20+/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]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 447.51 g/mol, XLogP of 2.86, 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]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 7156465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).