(2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide

C12H25N3O7 — CID 59197821

IUPAC(2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide
SMILESCNC(=O)[C@H](CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC
InChIInChI=1S/C12H25N3O7/c1-13-6(12(22)14-2)3-9(19)15-4-7(17)10(20)11(21)8(18)5-16/h6-8,10-11,13,16-18,20-21H,3-5H2,1-2H3,(H,14,22)(H,15,19)/t6-,7-,8+,10+,11+/m0/s1
InChIKeyVQLPIAGCEUERBE-WFADCGHZSA-N
MW323.35 g/mol
LogP-4.74
Rot. Bonds10

About (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide

(2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide (PubChem CID 59197821) has the molecular formula C12H25N3O7 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide
PubChem CID59197821
Molecular FormulaC12H25N3O7
Molecular Weight323.35 g/mol
Exact Mass323.17
IUPAC Name(2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide
SMILESCNC(=O)[C@H](CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC
InChIInChI=1S/C12H25N3O7/c1-13-6(12(22)14-2)3-9(19)15-4-7(17)10(20)11(21)8(18)5-16/h6-8,10-11,13,16-18,20-21H,3-5H2,1-2H3,(H,14,22)(H,15,19)/t6-,7-,8+,10+,11+/m0/s1
InChIKeyVQLPIAGCEUERBE-WFADCGHZSA-N
XLogP-4.74
TPSA171.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.35
LogP ≤ 5-4.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-(methylamino)-N'-(2,3,4,5,6-pentahydroxyhexyl)butanediamide
CID 59197838
N,2-dimethyl-N'-(2,3,4,5-tetrahydroxypentyl)pentanediamide
CID 176836986
(3R)-3-ethyl-4-oxo-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]pentanamide
CID 160566842
(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 91616464
(2R)-2-ethyl-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]butanediamide
CID 157255362
4,4-dimethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
CID 155358754
5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 155426705
[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate
CID 175634079
ethane;5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 171849271
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 158653369
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
The IUPAC name of (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide (CID 59197821) is (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide.
What is the SMILES notation for (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
The canonical SMILES for (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide is CNC(=O)[C@H](CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC.
What is the InChIKey of (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
The InChIKey is VQLPIAGCEUERBE-WFADCGHZSA-N. The full InChI is InChI=1S/C12H25N3O7/c1-13-6(12(22)14-2)3-9(19)15-4-7(17)10(20)11(21)8(18)5-16/h6-8,10-11,13,16-18,20-21H,3-5H2,1-2H3,(H,14,22)(H,15,19)/t6-,7-,8+,10+,11+/m0/s1.
What are the key properties of (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
(2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide has a molecular weight of 323.35 g/mol, XLogP of -4.74, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide is sourced from PubChem (CID 59197821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).