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

C34H43BrN3O6PS2 — CID 138521721

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

2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide (PubChem CID 138521721) has the molecular formula C34H43BrN3O6PS2 and a molecular weight of 764.74 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide
• PubChem CID: 138521721
• Molecular Formula: C34H43BrN3O6PS2
• Molecular Weight: 764.74 g/mol
• Exact Mass: 763.15
• IUPAC Name: 2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide
• SMILES: CCOC(=O)CNC(=O)[C@H](CSSCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC.[Br-]
• InChI: InChI=1S/C34H42N3O6PS2.BrH/c1-3-42-32(39)24-36-33(40)30(37-31(38)21-20-29(35)34(41)43-4-2)25-46-45-23-22-44(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28;/h5-19,29-30H,3-4,20-25,35H2,1-2H3,(H-,36,37,38,40);1H/t29-,30-;/m0./s1
• InChIKey: UALYMCCOBRFAPI-PNHSAAKESA-N
• XLogP: 0.20
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.74
LogP ≤ 5	0.20
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 2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide?

The IUPAC name of 2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide (CID 138521721) is 2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide.

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

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

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

The InChIKey is UALYMCCOBRFAPI-PNHSAAKESA-N. The full InChI is InChI=1S/C34H42N3O6PS2.BrH/c1-3-42-32(39)24-36-33(40)30(37-31(38)21-20-29(35)34(41)43-4-2)25-46-45-23-22-44(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28;/h5-19,29-30H,3-4,20-25,35H2,1-2H3,(H-,36,37,38,40);1H/t29-,30-;/m0./s1.

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

2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide has a molecular weight of 764.74 g/mol, XLogP of 0.20, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide is sourced from PubChem (CID 138521721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).