2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide

C17H35N3O12 — CID 58472211

IUPAC2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
SMILESCN(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C17H35N3O12/c1-20(4-2-18-16(31)14(29)12(27)10(25)8(23)6-21)5-3-19-17(32)15(30)13(28)11(26)9(24)7-22/h8-15,21-30H,2-7H2,1H3,(H,18,31)(H,19,32)
InChIKeyRWSIAMUBRBPAJN-UHFFFAOYSA-N
MW473.48 g/mol
LogP-7.98
Rot. Bonds16

About 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide

2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide (PubChem CID 58472211) has the molecular formula C17H35N3O12 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
PubChem CID58472211
Molecular FormulaC17H35N3O12
Molecular Weight473.48 g/mol
Exact Mass473.22
IUPAC Name2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
SMILESCN(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C17H35N3O12/c1-20(4-2-18-16(31)14(29)12(27)10(25)8(23)6-21)5-3-19-17(32)15(30)13(28)11(26)9(24)7-22/h8-15,21-30H,2-7H2,1H3,(H,18,31)(H,19,32)
InChIKeyRWSIAMUBRBPAJN-UHFFFAOYSA-N
XLogP-7.98
TPSA263.74 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.48
LogP ≤ 5-7.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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Related Compounds

N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 143162237
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 102354961
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-prop-2-enylhexanamide
CID 22084455

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide?
The IUPAC name of 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide (CID 58472211) is 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide.
What is the SMILES notation for 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide?
The canonical SMILES for 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide is CN(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide?
The InChIKey is RWSIAMUBRBPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O12/c1-20(4-2-18-16(31)14(29)12(27)10(25)8(23)6-21)5-3-19-17(32)15(30)13(28)11(26)9(24)7-22/h8-15,21-30H,2-7H2,1H3,(H,18,31)(H,19,32).
What are the key properties of 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide?
2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide has a molecular weight of 473.48 g/mol, XLogP of -7.98, 16 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide is sourced from PubChem (CID 58472211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).