N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide

C14H25INO7- — CID 163863369

IUPACN-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
SMILESC[I-]C(=O)CCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1NC(C)=O
InChIInChI=1S/C14H25INO7/c1-8(18)16-11-13(21)12(20)9(7-17)23-14(11)22-6-4-3-5-10(19)15-2/h9,11-14,17,20-21H,3-7H2,1-2H3,(H,16,18)/q-1/t9?,11?,12-,13?,14-/m1/s1
InChIKeyXKHXVFLMPUDPBF-GHLYKAPQSA-N
MW446.26 g/mol
LogP-4.64
Rot. Bonds9

About N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide

N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide (PubChem CID 163863369) has the molecular formula C14H25INO7- and a molecular weight of 446.26 g/mol. Its IUPAC name is N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
PubChem CID163863369
Molecular FormulaC14H25INO7-
Molecular Weight446.26 g/mol
Exact Mass446.07
IUPAC NameN-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
SMILESC[I-]C(=O)CCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1NC(C)=O
InChIInChI=1S/C14H25INO7/c1-8(18)16-11-13(21)12(20)9(7-17)23-14(11)22-6-4-3-5-10(19)15-2/h9,11-14,17,20-21H,3-7H2,1-2H3,(H,16,18)/q-1/t9?,11?,12-,13?,14-/m1/s1
InChIKeyXKHXVFLMPUDPBF-GHLYKAPQSA-N
XLogP-4.64
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 5-4.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide (CID 163863369) is N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide is C[I-]C(=O)CCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1NC(C)=O.
What is the InChIKey of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide?
The InChIKey is XKHXVFLMPUDPBF-GHLYKAPQSA-N. The full InChI is InChI=1S/C14H25INO7/c1-8(18)16-11-13(21)12(20)9(7-17)23-14(11)22-6-4-3-5-10(19)15-2/h9,11-14,17,20-21H,3-7H2,1-2H3,(H,16,18)/q-1/t9?,11?,12-,13?,14-/m1/s1.
What are the key properties of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide?
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide has a molecular weight of 446.26 g/mol, XLogP of -4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 163863369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).