N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide

C12H23N3O7 — CID 70846186

IUPACN-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide
SMILESCNC(=O)C(CC(=O)N[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)NC
InChIInChI=1S/C12H23N3O7/c1-13-5(11(21)14-2)3-7(17)15-12-10(20)9(19)8(18)6(4-16)22-12/h5-6,8-10,12-13,16,18-20H,3-4H2,1-2H3,(H,14,21)(H,15,17)/t5?,6?,8-,9+,10?,12-/m1/s1
InChIKeyCJVOFZQFSNMCEP-CGQFYXKXSA-N
MW321.33 g/mol
LogP-4.37
Rot. Bonds6

About N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide

N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide (PubChem CID 70846186) has the molecular formula C12H23N3O7 and a molecular weight of 321.33 g/mol. Its IUPAC name is N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide.

Molecular Properties

Compound NameN-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide
PubChem CID70846186
Molecular FormulaC12H23N3O7
Molecular Weight321.33 g/mol
Exact Mass321.15
IUPAC NameN-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide
SMILESCNC(=O)C(CC(=O)N[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)NC
InChIInChI=1S/C12H23N3O7/c1-13-5(11(21)14-2)3-7(17)15-12-10(20)9(19)8(18)6(4-16)22-12/h5-6,8-10,12-13,16,18-20H,3-4H2,1-2H3,(H,14,21)(H,15,17)/t5?,6?,8-,9+,10?,12-/m1/s1
InChIKeyCJVOFZQFSNMCEP-CGQFYXKXSA-N
XLogP-4.37
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.33
LogP ≤ 5-4.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177
N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
CID 56631374
2-amino-N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide;hydrochloride
CID 171381064
2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide
CID 70882077
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 11716276

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide?
The IUPAC name of N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide (CID 70846186) is N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide.
What is the SMILES notation for N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide?
The canonical SMILES for N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide is CNC(=O)C(CC(=O)N[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)NC.
What is the InChIKey of N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide?
The InChIKey is CJVOFZQFSNMCEP-CGQFYXKXSA-N. The full InChI is InChI=1S/C12H23N3O7/c1-13-5(11(21)14-2)3-7(17)15-12-10(20)9(19)8(18)6(4-16)22-12/h5-6,8-10,12-13,16,18-20H,3-4H2,1-2H3,(H,14,21)(H,15,17)/t5?,6?,8-,9+,10?,12-/m1/s1.
What are the key properties of N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide?
N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide has a molecular weight of 321.33 g/mol, XLogP of -4.37, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide is sourced from PubChem (CID 70846186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).