[5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

C53H74N6O13PS2+ — CID 138521952

About [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

[5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (PubChem CID 138521952) has the molecular formula C53H74N6O13PS2+ and a molecular weight of 1098.31 g/mol. Its IUPAC name is [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• PubChem CID: 138521952
• Molecular Formula: C53H74N6O13PS2+
• Molecular Weight: 1098.31 g/mol
• Exact Mass: 1097.45
• IUPAC Name: [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• SMILES: CCOC(=O)CNC(=O)C(CSSCC(NC(=O)CCC(NC(C)=O)C(=O)OCC)C(=O)NCC(=O)OCC)NCCCC(NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C53H73N6O13PS2/c1-6-69-48(63)34-55-50(65)44(36-74-75-37-45(51(66)56-35-49(64)70-7-2)59-47(62)31-30-43(57-38(5)60)53(68)72-9-4)54-32-21-28-42(52(67)71-8-3)58-46(61)29-19-20-33-73(39-22-13-10-14-23-39,40-24-15-11-16-25-40)41-26-17-12-18-27-41/h10-18,22-27,42-45,54H,6-9,19-21,28-37H2,1-5H3,(H4-,55,56,57,58,59,60,61,62,65,66)/p+1
• InChIKey: FENUSQZKCIJYGY-UHFFFAOYSA-O
• XLogP: 3.01
• TPSA: 262.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.31
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The IUPAC name of [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (CID 138521952) is [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

What is the SMILES notation for [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The canonical SMILES for [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is CCOC(=O)CNC(=O)C(CSSCC(NC(=O)CCC(NC(C)=O)C(=O)OCC)C(=O)NCC(=O)OCC)NCCCC(NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.

What is the InChIKey of [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The InChIKey is FENUSQZKCIJYGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H73N6O13PS2/c1-6-69-48(63)34-55-50(65)44(36-74-75-37-45(51(66)56-35-49(64)70-7-2)59-47(62)31-30-43(57-38(5)60)53(68)72-9-4)54-32-21-28-42(52(67)71-8-3)58-46(61)29-19-20-33-73(39-22-13-10-14-23-39,40-24-15-11-16-25-40)41-26-17-12-18-27-41/h10-18,22-27,42-45,54H,6-9,19-21,28-37H2,1-5H3,(H4-,55,56,57,58,59,60,61,62,65,66)/p+1.

What are the key properties of [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

[5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium has a molecular weight of 1098.31 g/mol, XLogP of 3.01, 36 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 138521952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).