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

C20H40N4O12 — CID 87279500

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

(Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide (PubChem CID 87279500) has the molecular formula C20H40N4O12 and a molecular weight of 528.56 g/mol. Its IUPAC name is (Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide.

Molecular Properties

• Compound Name: (Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide
• PubChem CID: 87279500
• Molecular Formula: C20H40N4O12
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.26
• IUPAC Name: (Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide
• SMILES: NC(=O)/C=C\C(=O)N(CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C20H40N4O12/c21-15(31)1-2-16(32)24(5-3-22-7-11(27)17(33)19(35)13(29)9-25)6-4-23-8-12(28)18(34)20(36)14(30)10-26/h1-2,11-14,17-20,22-23,25-30,33-36H,3-10H2,(H2,21,31)/b2-1-/t11-,12-,13+,14+,17+,18+,19+,20+/m0/s1
• InChIKey: GFJLWVNTDMNRJJ-OHYMUARRSA-N
• XLogP: -8.09
• TPSA: 289.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	-8.09
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 (Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide?

The IUPAC name of (Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide (CID 87279500) is (Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide.

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

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

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

The InChIKey is GFJLWVNTDMNRJJ-OHYMUARRSA-N. The full InChI is InChI=1S/C20H40N4O12/c21-15(31)1-2-16(32)24(5-3-22-7-11(27)17(33)19(35)13(29)9-25)6-4-23-8-12(28)18(34)20(36)14(30)10-26/h1-2,11-14,17-20,22-23,25-30,33-36H,3-10H2,(H2,21,31)/b2-1-/t11-,12-,13+,14+,17+,18+,19+,20+/m0/s1.

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

(Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide has a molecular weight of 528.56 g/mol, XLogP of -8.09, 20 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N',N'-bis[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide is sourced from PubChem (CID 87279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).