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

C13H25N3O7 — CID 87279516

IUPAC(Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide
SMILESNC(=O)/C=C\C(=O)NCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H25N3O7/c14-10(20)2-3-11(21)16-5-1-4-15-6-8(18)12(22)13(23)9(19)7-17/h2-3,8-9,12-13,15,17-19,22-23H,1,4-7H2,(H2,14,20)(H,16,21)/b3-2-/t8-,9+,12+,13+/m0/s1
InChIKeyQCDAMISNGDHQJP-YGJZQXEZSA-N
MW335.36 g/mol
LogP-4.44
Rot. Bonds12

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

(Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide (PubChem CID 87279516) has the molecular formula C13H25N3O7 and a molecular weight of 335.36 g/mol. Its IUPAC name is (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide
PubChem CID87279516
Molecular FormulaC13H25N3O7
Molecular Weight335.36 g/mol
Exact Mass335.17
IUPAC Name(Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide
SMILESNC(=O)/C=C\C(=O)NCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H25N3O7/c14-10(20)2-3-11(21)16-5-1-4-15-6-8(18)12(22)13(23)9(19)7-17/h2-3,8-9,12-13,15,17-19,22-23H,1,4-7H2,(H2,14,20)(H,16,21)/b3-2-/t8-,9+,12+,13+/m0/s1
InChIKeyQCDAMISNGDHQJP-YGJZQXEZSA-N
XLogP-4.44
TPSA185.37 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.36
LogP ≤ 5-4.44
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'}

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

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Launch Full Analysis

Related Compounds

N-Acryloyl-D-glucamine
CID 18639241
1-Deoxy-1-methacrylamido-glucitol
CID 18649785
N-(1,3,4,5,6-pentahydroxyhexan-2-yl)prop-2-enamide
CID 14766062
N-acryloyl-N-methyl-1-amino-1-deoxy-D-glucitol
CID 14766065
N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649777
N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649778
N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649779
N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649782
N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide
CID 18649783
N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649784
N-acryloyl-2-amino-2-deoxy-D-glucitol
CID 18649787
N-acryloyl-N-ethyl-1-amino-1-deoxy-D-galacitol
CID 18649788

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?
The IUPAC name of (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide (CID 87279516) is (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide.
What is the SMILES notation for (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?
The canonical SMILES for (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide is NC(=O)/C=C\C(=O)NCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?
The InChIKey is QCDAMISNGDHQJP-YGJZQXEZSA-N. The full InChI is InChI=1S/C13H25N3O7/c14-10(20)2-3-11(21)16-5-1-4-15-6-8(18)12(22)13(23)9(19)7-17/h2-3,8-9,12-13,15,17-19,22-23H,1,4-7H2,(H2,14,20)(H,16,21)/b3-2-/t8-,9+,12+,13+/m0/s1.
What are the key properties of (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide?
(Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide has a molecular weight of 335.36 g/mol, XLogP of -4.44, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide is sourced from PubChem (CID 87279516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).