4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid

C26H23ClN4O7 — CID 71516565

About 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid

4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid (PubChem CID 71516565) has the molecular formula C26H23ClN4O7 and a molecular weight of 538.94 g/mol. Its IUPAC name is 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid
• PubChem CID: 71516565
• Molecular Formula: C26H23ClN4O7
• Molecular Weight: 538.94 g/mol
• Exact Mass: 538.13
• IUPAC Name: 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(C(=O)O)cc3)C(=O)O)c(Cl)c2)cc1
• InChI: InChI=1S/C26H23ClN4O7/c27-20-13-19(38-25(37)16-5-8-18(9-6-16)30-26(28)29)10-7-17(20)12-22(32)31-21(24(35)36)11-14-1-3-15(4-2-14)23(33)34/h1-10,13,21H,11-12H2,(H,31,32)(H,33,34)(H,35,36)(H4,28,29,30)/t21-/m0/s1
• InChIKey: WSQXGFKMOUOXGW-NRFANRHFSA-N
• XLogP: 2.52
• TPSA: 194.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.94
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid (CID 71516565) is 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(C(=O)O)cc3)C(=O)O)c(Cl)c2)cc1.

What is the InChIKey of 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid?

The InChIKey is WSQXGFKMOUOXGW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23ClN4O7/c27-20-13-19(38-25(37)16-5-8-18(9-6-16)30-26(28)29)10-7-17(20)12-22(32)31-21(24(35)36)11-14-1-3-15(4-2-14)23(33)34/h1-10,13,21H,11-12H2,(H,31,32)(H,33,34)(H,35,36)(H4,28,29,30)/t21-/m0/s1.

What are the key properties of 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid?

4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid has a molecular weight of 538.94 g/mol, XLogP of 2.52, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71516565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).