5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid

C20H25N3O5 — CID 163120793

IUPAC5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C20H25N3O5/c1-20(2,11-16(25)26)10-15(24)22-9-8-14-17(22)18(27)23(19(28)21-14)12-13-6-4-3-5-7-13/h3-7,14,17H,8-12H2,1-2H3,(H,21,28)(H,25,26)/t14-,17-/m0/s1
InChIKeyBLHKIFYOFUHDPL-YOEHRIQHSA-N
MW387.44 g/mol
LogP1.60
Rot. Bonds6

About 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 163120793) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID163120793
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C20H25N3O5/c1-20(2,11-16(25)26)10-15(24)22-9-8-14-17(22)18(27)23(19(28)21-14)12-13-6-4-3-5-7-13/h3-7,14,17H,8-12H2,1-2H3,(H,21,28)(H,25,26)/t14-,17-/m0/s1
InChIKeyBLHKIFYOFUHDPL-YOEHRIQHSA-N
XLogP1.60
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 163120793) is 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is BLHKIFYOFUHDPL-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,11-16(25)26)10-15(24)22-9-8-14-17(22)18(27)23(19(28)21-14)12-13-6-4-3-5-7-13/h3-7,14,17H,8-12H2,1-2H3,(H,21,28)(H,25,26)/t14-,17-/m0/s1.
What are the key properties of 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 387.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 163120793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).