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

C26H52N4O14 — CID 166658177

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

2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 166658177) has the molecular formula C26H52N4O14 and a molecular weight of 644.72 g/mol. Its IUPAC name is 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 166658177
• Molecular Formula: C26H52N4O14
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.35
• IUPAC Name: 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CC(C)(C)NCCOCCC(=O)NC(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/C26H52N4O14/c1-26(2,3)29-7-9-44-8-6-20(38)30-14(25(43)28-11-16(34)22(40)24(42)18(36)13-32)4-5-19(37)27-10-15(33)21(39)23(41)17(35)12-31/h14-18,21-24,29,31-36,39-42H,4-13H2,1-3H3,(H,27,37)(H,28,43)(H,30,38)/t14?,15-,16-,17+,18+,21+,22+,23+,24+/m0/s1
• InChIKey: WYOAMWKHFLEOGN-JRIUBMQXSA-N
• XLogP: -6.85
• TPSA: 310.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	-6.85
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 166658177) is 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

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

The canonical SMILES for 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CC(C)(C)NCCOCCC(=O)NC(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 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is WYOAMWKHFLEOGN-JRIUBMQXSA-N. The full InChI is InChI=1S/C26H52N4O14/c1-26(2,3)29-7-9-44-8-6-20(38)30-14(25(43)28-11-16(34)22(40)24(42)18(36)13-32)4-5-19(37)27-10-15(33)21(39)23(41)17(35)12-31/h14-18,21-24,29,31-36,39-42H,4-13H2,1-3H3,(H,27,37)(H,28,43)(H,30,38)/t14?,15-,16-,17+,18+,21+,22+,23+,24+/m0/s1.

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

2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 644.72 g/mol, XLogP of -6.85, 23 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 166658177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).