(2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid

C26H28N4O7 — CID 178156715

About (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid

(2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid (PubChem CID 178156715) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
• PubChem CID: 178156715
• Molecular Formula: C26H28N4O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
• SMILES: CCOc1c(Nc2ccc(C(=O)N[C@@H](CCCCNC(=O)c3ccc(N)cc3)C(=O)O)cc2)c(=O)c1=O
• InChI: InChI=1S/C26H28N4O7/c1-2-37-23-20(21(31)22(23)32)29-18-12-8-16(9-13-18)25(34)30-19(26(35)36)5-3-4-14-28-24(33)15-6-10-17(27)11-7-15/h6-13,19,29H,2-5,14,27H2,1H3,(H,28,33)(H,30,34)(H,35,36)/t19-/m0/s1
• InChIKey: YIZBXIIVOIZJLK-IBGZPJMESA-N
• XLogP: 1.79
• TPSA: 176.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid (CID 178156715) is (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid is CCOc1c(Nc2ccc(C(=O)N[C@@H](CCCCNC(=O)c3ccc(N)cc3)C(=O)O)cc2)c(=O)c1=O.

What is the InChIKey of (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?

The InChIKey is YIZBXIIVOIZJLK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N4O7/c1-2-37-23-20(21(31)22(23)32)29-18-12-8-16(9-13-18)25(34)30-19(26(35)36)5-3-4-14-28-24(33)15-6-10-17(27)11-7-15/h6-13,19,29H,2-5,14,27H2,1H3,(H,28,33)(H,30,34)(H,35,36)/t19-/m0/s1.

What are the key properties of (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?

(2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid has a molecular weight of 508.53 g/mol, XLogP of 1.79, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 178156715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).