2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

C22H31Cl2N5O4S2 — CID 152774382

About 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (PubChem CID 152774382) has the molecular formula C22H31Cl2N5O4S2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.

Molecular Properties

• Compound Name: 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
• PubChem CID: 152774382
• Molecular Formula: C22H31Cl2N5O4S2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 563.12
• IUPAC Name: 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
• SMILES: [H]/N=C(\C(N)=N/C(=N/[H])NC(=O)OCCSSCCOC(=O)C(CCC)CCC)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H31Cl2N5O4S2/c1-3-6-14(7-4-2)20(30)32-10-12-34-35-13-11-33-22(31)29-21(27)28-19(26)18(25)15-8-5-9-16(23)17(15)24/h5,8-9,14,25H,3-4,6-7,10-13H2,1-2H3,(H4,26,27,28,29,31)/b25-18-
• InChIKey: BVGMXZGZGPHNLY-BWAHOGKJSA-N
• XLogP: 5.52
• TPSA: 150.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?

The IUPAC name of 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (CID 152774382) is 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.

What is the SMILES notation for 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?

The canonical SMILES for 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is [H]/N=C(\C(N)=N/C(=N/[H])NC(=O)OCCSSCCOC(=O)C(CCC)CCC)c1cccc(Cl)c1Cl.

What is the InChIKey of 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?

The InChIKey is BVGMXZGZGPHNLY-BWAHOGKJSA-N. The full InChI is InChI=1S/C22H31Cl2N5O4S2/c1-3-6-14(7-4-2)20(30)32-10-12-34-35-13-11-33-22(31)29-21(27)28-19(26)18(25)15-8-5-9-16(23)17(15)24/h5,8-9,14,25H,3-4,6-7,10-13H2,1-2H3,(H4,26,27,28,29,31)/b25-18-.

What are the key properties of 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?

2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate has a molecular weight of 564.56 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[N-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]carbamimidoyl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is sourced from PubChem (CID 152774382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).