[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

C37H47N3O7PS+ — CID 138521870

About [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (PubChem CID 138521870) has the molecular formula C37H47N3O7PS+ and a molecular weight of 708.84 g/mol. Its IUPAC name is [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• PubChem CID: 138521870
• Molecular Formula: C37H47N3O7PS+
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.29
• IUPAC Name: [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
• SMILES: CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C37H46N3O7PS/c1-3-46-35(43)26-38-36(44)32(27-49)40-34(42)24-23-31(37(45)47-4-2)39-33(41)22-14-15-25-48(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,31-32H,3-4,14-15,22-27H2,1-2H3,(H3-,38,39,40,41,42,44,49)/p+1/t31-,32-/m0/s1
• InChIKey: AAVUDRBGOAQYBJ-ACHIHNKUSA-O
• XLogP: 3.07
• TPSA: 139.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
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)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The IUPAC name of [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (CID 138521870) is [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

What is the SMILES notation for [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The canonical SMILES for [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.

What is the InChIKey of [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

The InChIKey is AAVUDRBGOAQYBJ-ACHIHNKUSA-O. The full InChI is InChI=1S/C37H46N3O7PS/c1-3-46-35(43)26-38-36(44)32(27-49)40-34(42)24-23-31(37(45)47-4-2)39-33(41)22-14-15-25-48(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,31-32H,3-4,14-15,22-27H2,1-2H3,(H3-,38,39,40,41,42,44,49)/p+1/t31-,32-/m0/s1.

What are the key properties of [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?

[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium has a molecular weight of 708.84 g/mol, XLogP of 3.07, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 138521870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).