4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C29H54N4O10S2 — CID 167387347

About 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 167387347) has the molecular formula C29H54N4O10S2 and a molecular weight of 682.90 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 167387347
• Molecular Formula: C29H54N4O10S2
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.33
• IUPAC Name: 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: CC(C)SCC(=O)NCCC[C@H](NC(=O)CSC(C)C)C(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C29H54N4O10S2/c1-22(2)44-20-26(35)30-9-5-6-24(33-27(36)21-45-23(3)4)29(39)32-11-13-41-15-17-43-19-18-42-16-14-40-12-10-31-25(34)7-8-28(37)38/h22-24H,5-21H2,1-4H3,(H,30,35)(H,31,34)(H,32,39)(H,33,36)(H,37,38)/t24-/m0/s1
• InChIKey: YNAQVZTYBUZORN-DEOSSOPVSA-N
• XLogP: 0.81
• TPSA: 190.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.90
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 167387347) is 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is CC(C)SCC(=O)NCCC[C@H](NC(=O)CSC(C)C)C(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is YNAQVZTYBUZORN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H54N4O10S2/c1-22(2)44-20-26(35)30-9-5-6-24(33-27(36)21-45-23(3)4)29(39)32-11-13-41-15-17-43-19-18-42-16-14-40-12-10-31-25(34)7-8-28(37)38/h22-24H,5-21H2,1-4H3,(H,30,35)(H,31,34)(H,32,39)(H,33,36)(H,37,38)/t24-/m0/s1.

What are the key properties of 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 682.90 g/mol, XLogP of 0.81, 30 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167387347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).