N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

C17H32N2O7 — CID 173398003

IUPACN-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N[C@@H]1[C@@H](OC(C)CC(N)(C=O)CC)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C17H32N2O7/c1-4-6-12(22)19-13-15(14(23)11(8-20)26-16(13)24)25-10(3)7-17(18,5-2)9-21/h9-11,13-16,20,23-24H,4-8,18H2,1-3H3,(H,19,22)/t10?,11-,13-,14-,15-,16+,17?/m1/s1
InChIKeyYOCRWHQAFALHME-PYQFHNEHSA-N
MW376.45 g/mol
LogP-1.19
Rot. Bonds10

About N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (PubChem CID 173398003) has the molecular formula C17H32N2O7 and a molecular weight of 376.45 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
PubChem CID173398003
Molecular FormulaC17H32N2O7
Molecular Weight376.45 g/mol
Exact Mass376.22
IUPAC NameN-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N[C@@H]1[C@@H](OC(C)CC(N)(C=O)CC)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C17H32N2O7/c1-4-6-12(22)19-13-15(14(23)11(8-20)26-16(13)24)25-10(3)7-17(18,5-2)9-21/h9-11,13-16,20,23-24H,4-8,18H2,1-3H3,(H,19,22)/t10?,11-,13-,14-,15-,16+,17?/m1/s1
InChIKeyYOCRWHQAFALHME-PYQFHNEHSA-N
XLogP-1.19
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (CID 173398003) is N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is CCCC(=O)N[C@@H]1[C@@H](OC(C)CC(N)(C=O)CC)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The InChIKey is YOCRWHQAFALHME-PYQFHNEHSA-N. The full InChI is InChI=1S/C17H32N2O7/c1-4-6-12(22)19-13-15(14(23)11(8-20)26-16(13)24)25-10(3)7-17(18,5-2)9-21/h9-11,13-16,20,23-24H,4-8,18H2,1-3H3,(H,19,22)/t10?,11-,13-,14-,15-,16+,17?/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide has a molecular weight of 376.45 g/mol, XLogP of -1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is sourced from PubChem (CID 173398003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).