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

C12H23N3O7 — CID 87279579

IUPAC(Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide
SMILESNC(=O)/C=C\C(=O)NCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H23N3O7/c13-9(19)1-2-10(20)15-4-3-14-5-7(17)11(21)12(22)8(18)6-16/h1-2,7-8,11-12,14,16-18,21-22H,3-6H2,(H2,13,19)(H,15,20)/b2-1-/t7-,8+,11+,12+/m0/s1
InChIKeyCUAZHSRVLFXKIA-MKMGXSLBSA-N
MW321.33 g/mol
LogP-4.83
Rot. Bonds11

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

(Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide (PubChem CID 87279579) has the molecular formula C12H23N3O7 and a molecular weight of 321.33 g/mol. Its IUPAC name is (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide
PubChem CID87279579
Molecular FormulaC12H23N3O7
Molecular Weight321.33 g/mol
Exact Mass321.15
IUPAC Name(Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide
SMILESNC(=O)/C=C\C(=O)NCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H23N3O7/c13-9(19)1-2-10(20)15-4-3-14-5-7(17)11(21)12(22)8(18)6-16/h1-2,7-8,11-12,14,16-18,21-22H,3-6H2,(H2,13,19)(H,15,20)/b2-1-/t7-,8+,11+,12+/m0/s1
InChIKeyCUAZHSRVLFXKIA-MKMGXSLBSA-N
XLogP-4.83
TPSA185.37 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.33
LogP ≤ 5-4.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide?
The IUPAC name of (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide (CID 87279579) is (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide.
What is the SMILES notation for (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide?
The canonical SMILES for (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide is NC(=O)/C=C\C(=O)NCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide?
The InChIKey is CUAZHSRVLFXKIA-MKMGXSLBSA-N. The full InChI is InChI=1S/C12H23N3O7/c13-9(19)1-2-10(20)15-4-3-14-5-7(17)11(21)12(22)8(18)6-16/h1-2,7-8,11-12,14,16-18,21-22H,3-6H2,(H2,13,19)(H,15,20)/b2-1-/t7-,8+,11+,12+/m0/s1.
What are the key properties of (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide?
(Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide has a molecular weight of 321.33 g/mol, XLogP of -4.83, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]but-2-enediamide is sourced from PubChem (CID 87279579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).