[5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide

C38H48BrN2O7PS — CID 158578540

About [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide

[5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide (PubChem CID 158578540) has the molecular formula C38H48BrN2O7PS and a molecular weight of 787.75 g/mol. Its IUPAC name is [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
• PubChem CID: 158578540
• Molecular Formula: C38H48BrN2O7PS
• Molecular Weight: 787.75 g/mol
• Exact Mass: 786.21
• IUPAC Name: [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
• SMILES: CCOC(=O)CCC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.[Br-]
• InChI: InChI=1S/C38H47N2O7PS.BrH/c1-3-46-37(44)26-24-34(41)33(28-49)40-36(43)25-23-32(38(45)47-4-2)39-35(42)22-14-15-27-48(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31;/h5-13,16-21,32-33H,3-4,14-15,22-28H2,1-2H3,(H2-,39,40,42,43,49);1H/t32-,33-;/m0./s1
• InChIKey: LXGLXNBADFJFNC-MLGYITDRSA-N
• XLogP: 1.31
• TPSA: 127.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?

The IUPAC name of [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide (CID 158578540) is [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide.

What is the SMILES notation for [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?

The canonical SMILES for [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide is CCOC(=O)CCC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.[Br-].

What is the InChIKey of [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?

The InChIKey is LXGLXNBADFJFNC-MLGYITDRSA-N. The full InChI is InChI=1S/C38H47N2O7PS.BrH/c1-3-46-37(44)26-24-34(41)33(28-49)40-36(43)25-23-32(38(45)47-4-2)39-35(42)22-14-15-27-48(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31;/h5-13,16-21,32-33H,3-4,14-15,22-28H2,1-2H3,(H2-,39,40,42,43,49);1H/t32-,33-;/m0./s1.

What are the key properties of [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?

[5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide has a molecular weight of 787.75 g/mol, XLogP of 1.31, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide is sourced from PubChem (CID 158578540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).