[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium

C33H41N3O6PS2+ — CID 138521827

About [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium

[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium (PubChem CID 138521827) has the molecular formula C33H41N3O6PS2+ and a molecular weight of 670.81 g/mol. Its IUPAC name is [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium.

Molecular Properties

• Compound Name: [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
• PubChem CID: 138521827
• Molecular Formula: C33H41N3O6PS2+
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.22
• IUPAC Name: [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
• SMILES: CCOC(=O)CNC(=O)C(CSSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OCC
• InChI: InChI=1S/C33H40N3O6PS2/c1-3-41-31(38)22-35-32(39)29(36-30(37)21-20-28(34)33(40)42-4-2)23-44-45-24-43(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-29H,3-4,20-24,34H2,1-2H3,(H-,35,36,37,39)/p+1
• InChIKey: RCPBPGKAOQYCQT-UHFFFAOYSA-O
• XLogP: 3.15
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	3.15
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-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium?

The IUPAC name of [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium (CID 138521827) is [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium.

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

The canonical SMILES for [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium is CCOC(=O)CNC(=O)C(CSSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OCC.

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

The InChIKey is RCPBPGKAOQYCQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N3O6PS2/c1-3-41-31(38)22-35-32(39)29(36-30(37)21-20-28(34)33(40)42-4-2)23-44-45-24-43(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-29H,3-4,20-24,34H2,1-2H3,(H-,35,36,37,39)/p+1.

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

[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium has a molecular weight of 670.81 g/mol, XLogP of 3.15, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium is sourced from PubChem (CID 138521827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).