N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide

C17H37N3O12 — CID 143162237

IUPACN-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
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/C17H37N3O12/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/h8-16,18,21-31H,2-7H2,1H3,(H,19,32)
InChIKeyHCXAGDWFNZPTLB-UHFFFAOYSA-N
MW475.49 g/mol
LogP-8.19
Rot. Bonds17

About N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide

N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 143162237) has the molecular formula C17H37N3O12 and a molecular weight of 475.49 g/mol. Its IUPAC name is N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound NameN-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID143162237
Molecular FormulaC17H37N3O12
Molecular Weight475.49 g/mol
Exact Mass475.24
IUPAC NameN-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
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/C17H37N3O12/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/h8-16,18,21-31H,2-7H2,1H3,(H,19,32)
InChIKeyHCXAGDWFNZPTLB-UHFFFAOYSA-N
XLogP-8.19
TPSA266.90 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500475.49
LogP ≤ 5-8.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
CID 58472211
(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
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
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
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 143162237) is N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide 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 N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is HCXAGDWFNZPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O12/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/h8-16,18,21-31H,2-7H2,1H3,(H,19,32).
What are the key properties of N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 475.49 g/mol, XLogP of -8.19, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 143162237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).