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

C19H23N3O5 — CID 11911671

IUPAC5-[(4aS,7aR)-2,4-dioxo-3-phenyl-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(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C19H23N3O5/c1-19(2,11-15(24)25)10-14(23)21-9-8-13-16(21)17(26)22(18(27)20-13)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3,(H,20,27)(H,24,25)/t13-,16+/m1/s1
InChIKeyQFJNBDWDUDHZNZ-CJNGLKHVSA-N
MW373.41 g/mol
LogP1.60
Rot. Bonds5

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

5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 11911671) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID11911671
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name5-[(4aS,7aR)-2,4-dioxo-3-phenyl-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(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C19H23N3O5/c1-19(2,11-15(24)25)10-14(23)21-9-8-13-16(21)17(26)22(18(27)20-13)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3,(H,20,27)(H,24,25)/t13-,16+/m1/s1
InChIKeyQFJNBDWDUDHZNZ-CJNGLKHVSA-N
XLogP1.60
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4aS,7aR)-2,4-dioxo-3-phenyl-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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Related Compounds

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CID 44576674
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide
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(S)-1-((S)-3-methyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)butanoyl)pyrrolidine-2-carboxylic acid
CID 7097638
(R)-1-((2S,3S)-2-(3-hydroxy-1,2-dihydroquinoxaline-1-carboxamido)-3-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 16406391
(S)-1-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16406858
(4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid
CID 70694798
(S)-1-((2S,3S)-3-methyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)pentanoyl)pyrrolidine-2-carboxylic acid
CID 16406355
(4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7142934
2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156706
5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 11886624

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,7aR)-2,4-dioxo-3-phenyl-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,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 11911671) is 5-[(4aS,7aR)-2,4-dioxo-3-phenyl-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,7aR)-2,4-dioxo-3-phenyl-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,7aR)-2,4-dioxo-3-phenyl-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(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of 5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is QFJNBDWDUDHZNZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-19(2,11-15(24)25)10-14(23)21-9-8-13-16(21)17(26)22(18(27)20-13)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3,(H,20,27)(H,24,25)/t13-,16+/m1/s1.
What are the key properties of 5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 373.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 11911671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).