1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C29H31N5O6 — CID 4966819

About 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 4966819) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 4966819
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C29H31N5O6/c1-16(2)24(27(37)33-13-7-12-22(33)28(38)39)32-25(35)23(14-17-15-30-20-10-5-3-8-18(17)20)34-26(36)19-9-4-6-11-21(19)31-29(34)40/h3-6,8-11,15-16,22-24,30H,7,12-14H2,1-2H3,(H,31,40)(H,32,35)(H,38,39)
• InChIKey: FNLDIMYFBKJNTD-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 157.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 4966819) is 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FNLDIMYFBKJNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-16(2)24(27(37)33-13-7-12-22(33)28(38)39)32-25(35)23(14-17-15-30-20-10-5-3-8-18(17)20)34-26(36)19-9-4-6-11-21(19)31-29(34)40/h3-6,8-11,15-16,22-24,30H,7,12-14H2,1-2H3,(H,31,40)(H,32,35)(H,38,39).

What are the key properties of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 545.60 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4966819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).