N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide

C22H44N4O12 — CID 123223349

About N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide

N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide (PubChem CID 123223349) has the molecular formula C22H44N4O12 and a molecular weight of 556.61 g/mol. Its IUPAC name is N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide.

Molecular Properties

• Compound Name: N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide
• PubChem CID: 123223349
• Molecular Formula: C22H44N4O12
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.30
• IUPAC Name: N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide
• SMILES: NC(=O)C=CC(=O)N(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C22H44N4O12/c23-17(33)3-4-18(34)26(7-1-5-24-9-13(29)19(35)21(37)15(31)11-27)8-2-6-25-10-14(30)20(36)22(38)16(32)12-28/h3-4,13-16,19-22,24-25,27-32,35-38H,1-2,5-12H2,(H2,23,33)/t13-,14-,15+,16+,19+,20+,21+,22+/m0/s1
• InChIKey: KLARGDXHOWCMAW-FAJCEIKMSA-N
• XLogP: -7.31
• TPSA: 289.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	-7.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?

The IUPAC name of N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide (CID 123223349) is N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide.

What is the SMILES notation for N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?

The canonical SMILES for N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide is NC(=O)C=CC(=O)N(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?

The InChIKey is KLARGDXHOWCMAW-FAJCEIKMSA-N. The full InChI is InChI=1S/C22H44N4O12/c23-17(33)3-4-18(34)26(7-1-5-24-9-13(29)19(35)21(37)15(31)11-27)8-2-6-25-10-14(30)20(36)22(38)16(32)12-28/h3-4,13-16,19-22,24-25,27-32,35-38H,1-2,5-12H2,(H2,23,33)/t13-,14-,15+,16+,19+,20+,21+,22+/m0/s1.

What are the key properties of N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?

N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide has a molecular weight of 556.61 g/mol, XLogP of -7.31, 22 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide is sourced from PubChem (CID 123223349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).