4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid

C28H31N5O7 — CID 88939971

About 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid

4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid (PubChem CID 88939971) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
• PubChem CID: 88939971
• Molecular Formula: C28H31N5O7
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
• SMILES: CCC(Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C28H31N5O7/c1-4-18(16-9-6-5-7-10-16)29-21-22(25(36)24(21)35)30-19-12-8-11-17(23(19)34)26(37)33-14-13-32(28(40)31(2)3)15-20(33)27(38)39/h5-12,18,20,29-30,34H,4,13-15H2,1-3H3,(H,38,39)
• InChIKey: IVTDDONYJJNIFV-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 159.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid?

The IUPAC name of 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid (CID 88939971) is 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid.

What is the SMILES notation for 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid?

The canonical SMILES for 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid is CCC(Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1.

What is the InChIKey of 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid?

The InChIKey is IVTDDONYJJNIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7/c1-4-18(16-9-6-5-7-10-16)29-21-22(25(36)24(21)35)30-19-12-8-11-17(23(19)34)26(37)33-14-13-32(28(40)31(2)3)15-20(33)27(38)39/h5-12,18,20,29-30,34H,4,13-15H2,1-3H3,(H,38,39).

What are the key properties of 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid?

4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid has a molecular weight of 549.58 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 88939971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).