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

C49H66N6O13PS2+ — CID 138521688

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

[5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (PubChem CID 138521688) has the molecular formula C49H66N6O13PS2+ and a molecular weight of 1042.20 g/mol. Its IUPAC name is [5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• PubChem CID: 138521688
• Molecular Formula: C49H66N6O13PS2+
• Molecular Weight: 1042.20 g/mol
• Exact Mass: 1041.39
• IUPAC Name: [5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• SMILES: COC(=O)CNC(=O)C(CSSCC(NC(=O)CCC(NC(C)=O)C(=O)OC)C(=O)NCC(=O)OC)NCCCC(NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C49H65N6O13PS2/c1-34(56)53-39(49(64)68-5)26-27-43(58)55-41(47(62)52-31-45(60)66-3)33-71-70-32-40(46(61)51-30-44(59)65-2)50-28-17-24-38(48(63)67-4)54-42(57)25-15-16-29-69(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-14,18-23,38-41,50H,15-17,24-33H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,61,62)/p+1
• InChIKey: GCHLOXDKZVSQFR-UHFFFAOYSA-O
• XLogP: 1.45
• TPSA: 262.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.20
LogP ≤ 5	1.45
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-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The IUPAC name of [5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (CID 138521688) is [5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

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

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

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

The InChIKey is GCHLOXDKZVSQFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H65N6O13PS2/c1-34(56)53-39(49(64)68-5)26-27-43(58)55-41(47(62)52-31-45(60)66-3)33-71-70-32-40(46(61)51-30-44(59)65-2)50-28-17-24-38(48(63)67-4)54-42(57)25-15-16-29-69(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-14,18-23,38-41,50H,15-17,24-33H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,61,62)/p+1.

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

[5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium has a molecular weight of 1042.20 g/mol, XLogP of 1.45, 32 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-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 138521688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).