(2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid

C45H83N3O14 — CID 157312917

About (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid

(2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid (PubChem CID 157312917) has the molecular formula C45H83N3O14 and a molecular weight of 890.17 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid.

Molecular Properties

• Compound Name: (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid
• PubChem CID: 157312917
• Molecular Formula: C45H83N3O14
• Molecular Weight: 890.17 g/mol
• Exact Mass: 889.59
• IUPAC Name: (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid
• SMILES: CC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O.CCC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H44O5.C21H39N3O9/c1-2-17-21(24(28)29)20-22(25)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23(26)27;1-17(25)23-8-10-31-12-13-32-15-18(26)5-4-9-30-11-14-33-16-20(27)24-7-3-2-6-19(22)21(28)29/h21H,2-20H2,1H3,(H,26,27)(H,28,29);19H,2-16,22H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t21-;19-/m10/s1
• InChIKey: BDGCTXWGPPHFDB-AYIHDSFJSA-N
• XLogP: 6.01
• TPSA: 267.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	890.17
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid?

The IUPAC name of (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid (CID 157312917) is (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid.

What is the SMILES notation for (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid?

The canonical SMILES for (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid is CC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O.CCC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid?

The InChIKey is BDGCTXWGPPHFDB-AYIHDSFJSA-N. The full InChI is InChI=1S/C24H44O5.C21H39N3O9/c1-2-17-21(24(28)29)20-22(25)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23(26)27;1-17(25)23-8-10-31-12-13-32-15-18(26)5-4-9-30-11-14-33-16-20(27)24-7-3-2-6-19(22)21(28)29/h21H,2-20H2,1H3,(H,26,27)(H,28,29);19H,2-16,22H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t21-;19-/m10/s1.

What are the key properties of (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid?

(2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid has a molecular weight of 890.17 g/mol, XLogP of 6.01, 45 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid is sourced from PubChem (CID 157312917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).