(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C28H55N3O17 — CID 177094516

About (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 177094516) has the molecular formula C28H55N3O17 and a molecular weight of 705.75 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 177094516
• Molecular Formula: C28H55N3O17
• Molecular Weight: 705.75 g/mol
• Exact Mass: 705.35
• IUPAC Name: (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C28H55N3O17/c1-2-45-7-8-47-11-12-48-10-9-46-6-5-23(39)31-17(28(44)30-14-19(35)25(41)27(43)21(37)16-33)3-4-22(38)29-13-18(34)24(40)26(42)20(36)15-32/h17-21,24-27,32-37,40-43H,2-16H2,1H3,(H,29,38)(H,30,44)(H,31,39)/t17-,18-,19-,20+,21+,24+,25+,26+,27+/m0/s1
• InChIKey: ZIQHOYQJXOJPOG-WWAPHKLISA-N
• XLogP: -7.17
• TPSA: 326.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.75
LogP ≤ 5	-7.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 177094516) is (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is ZIQHOYQJXOJPOG-WWAPHKLISA-N. The full InChI is InChI=1S/C28H55N3O17/c1-2-45-7-8-47-11-12-48-10-9-46-6-5-23(39)31-17(28(44)30-14-19(35)25(41)27(43)21(37)16-33)3-4-22(38)29-13-18(34)24(40)26(42)20(36)15-32/h17-21,24-27,32-37,40-43H,2-16H2,1H3,(H,29,38)(H,30,44)(H,31,39)/t17-,18-,19-,20+,21+,24+,25+,26+,27+/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 705.75 g/mol, XLogP of -7.17, 30 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 177094516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).