3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid

C21H22N4O5 — CID 175004626

About 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid (PubChem CID 175004626) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid
• PubChem CID: 175004626
• Molecular Formula: C21H22N4O5
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.16
• IUPAC Name: 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid
• SMILES: CC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccn2-c2ccccc2)C1=O
• InChI: InChI=1S/C21H22N4O5/c1-13-12-24(2)20(29)18(19(13)28)23-21(30)22-15(11-17(26)27)16-9-6-10-25(16)14-7-4-3-5-8-14/h3-10,12,15,18H,11H2,1-2H3,(H,26,27)(H2,22,23,30)
• InChIKey: DYQARGSUMIWNOT-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid?

The IUPAC name of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid (CID 175004626) is 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid.

What is the SMILES notation for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid?

The canonical SMILES for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid is CC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccn2-c2ccccc2)C1=O.

What is the InChIKey of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid?

The InChIKey is DYQARGSUMIWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13-12-24(2)20(29)18(19(13)28)23-21(30)22-15(11-17(26)27)16-9-6-10-25(16)14-7-4-3-5-8-14/h3-10,12,15,18H,11H2,1-2H3,(H,26,27)(H2,22,23,30).

What are the key properties of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid?

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid has a molecular weight of 410.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid is sourced from PubChem (CID 175004626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).