(2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide

C8H16N2O7 — CID 174309225

IUPAC(2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide
SMILESCN(C(N)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16N2O7/c1-10(8(9)17)7(16)6(15)5(14)4(13)3(12)2-11/h3-6,11-15H,2H2,1H3,(H2,9,17)/t3-,4-,5+,6-/m1/s1
InChIKeyINHZBWFRFHFSOV-ARQDHWQXSA-N
MW252.22 g/mol
LogP-4.04
Rot. Bonds5

About (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide

(2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide (PubChem CID 174309225) has the molecular formula C8H16N2O7 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide
PubChem CID174309225
Molecular FormulaC8H16N2O7
Molecular Weight252.22 g/mol
Exact Mass252.10
IUPAC Name(2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide
SMILESCN(C(N)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16N2O7/c1-10(8(9)17)7(16)6(15)5(14)4(13)3(12)2-11/h3-6,11-15H,2H2,1H3,(H2,9,17)/t3-,4-,5+,6-/m1/s1
InChIKeyINHZBWFRFHFSOV-ARQDHWQXSA-N
XLogP-4.04
TPSA164.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.22
LogP ≤ 5-4.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide with MolForge

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Related Compounds

3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87894515
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-methyl-N-octadecylhexanamide
CID 15143245
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
2,3,4,5,6-pentahydroxyhexanamide;sulfuric acid
CID 174474944
1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 174506836
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87972607

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The IUPAC name of (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide (CID 174309225) is (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The canonical SMILES for (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide is CN(C(N)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The InChIKey is INHZBWFRFHFSOV-ARQDHWQXSA-N. The full InChI is InChI=1S/C8H16N2O7/c1-10(8(9)17)7(16)6(15)5(14)4(13)3(12)2-11/h3-6,11-15H,2H2,1H3,(H2,9,17)/t3-,4-,5+,6-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
(2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide has a molecular weight of 252.22 g/mol, XLogP of -4.04, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide is sourced from PubChem (CID 174309225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).