3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide

C35H45BrN3O6PS2 — CID 138521803

About 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide

3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide (PubChem CID 138521803) has the molecular formula C35H45BrN3O6PS2 and a molecular weight of 778.77 g/mol. Its IUPAC name is 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide
• PubChem CID: 138521803
• Molecular Formula: C35H45BrN3O6PS2
• Molecular Weight: 778.77 g/mol
• Exact Mass: 777.17
• IUPAC Name: 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide
• SMILES: CCOC(=O)CNC(=O)[C@H](CSSCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC.[Br-]
• InChI: InChI=1S/C35H44N3O6PS2.BrH/c1-3-43-33(40)25-37-34(41)31(38-32(39)22-21-30(36)35(42)44-4-2)26-47-46-24-14-23-45(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29;/h5-13,15-20,30-31H,3-4,14,21-26,36H2,1-2H3,(H-,37,38,39,41);1H/t30-,31-;/m0./s1
• InChIKey: UOSQBFAMOJCAPF-PNXDLZEOSA-N
• XLogP: 0.59
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.77
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide?

The IUPAC name of 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide (CID 138521803) is 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide.

What is the SMILES notation for 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide?

The canonical SMILES for 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide is CCOC(=O)CNC(=O)[C@H](CSSCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC.[Br-].

What is the InChIKey of 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide?

The InChIKey is UOSQBFAMOJCAPF-PNXDLZEOSA-N. The full InChI is InChI=1S/C35H44N3O6PS2.BrH/c1-3-43-33(40)25-37-34(41)31(38-32(39)22-21-30(36)35(42)44-4-2)26-47-46-24-14-23-45(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29;/h5-13,15-20,30-31H,3-4,14,21-26,36H2,1-2H3,(H-,37,38,39,41);1H/t30-,31-;/m0./s1.

What are the key properties of 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide?

3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide has a molecular weight of 778.77 g/mol, XLogP of 0.59, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide is sourced from PubChem (CID 138521803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).