N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide

C23H48N4O18 — CID 59005262

IUPACN-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESNCC(CNCOC(O)C(O)C(O)C(O)CO)(CNC(=O)C(O)C(O)C(O)C(O)CO)CNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C23H48N4O18/c24-4-23(5-25-8-45-22(44)19(41)14(36)11(33)3-30,6-26-20(42)17(39)15(37)12(34)9(31)1-28)7-27-21(43)18(40)16(38)13(35)10(32)2-29/h9-19,22,25,28-41,44H,1-8,24H2,(H,26,42)(H,27,43)
InChIKeyJPQPYTKSLJHQFV-UHFFFAOYSA-N
MW668.65 g/mol
LogP-12.01
Rot. Bonds24

About N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide

N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 59005262) has the molecular formula C23H48N4O18 and a molecular weight of 668.65 g/mol. Its IUPAC name is N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID59005262
Molecular FormulaC23H48N4O18
Molecular Weight668.65 g/mol
Exact Mass668.30
IUPAC NameN-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESNCC(CNCOC(O)C(O)C(O)C(O)CO)(CNC(=O)C(O)C(O)C(O)C(O)CO)CNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C23H48N4O18/c24-4-23(5-25-8-45-22(44)19(41)14(36)11(33)3-30,6-26-20(42)17(39)15(37)12(34)9(31)1-28)7-27-21(43)18(40)16(38)13(35)10(32)2-29/h9-19,22,25,28-41,44H,1-8,24H2,(H,26,42)(H,27,43)
InChIKeyJPQPYTKSLJHQFV-UHFFFAOYSA-N
XLogP-12.01
TPSA408.93 Ų
H-Bond Donors19
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 5-12.01
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide with MolForge

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Related Compounds

(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
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
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
(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,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 170110685
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide
CID 18631221
(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 N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 59005262) is N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide is NCC(CNCOC(O)C(O)C(O)C(O)CO)(CNC(=O)C(O)C(O)C(O)C(O)CO)CNC(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is JPQPYTKSLJHQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4O18/c24-4-23(5-25-8-45-22(44)19(41)14(36)11(33)3-30,6-26-20(42)17(39)15(37)12(34)9(31)1-28)7-27-21(43)18(40)16(38)13(35)10(32)2-29/h9-19,22,25,28-41,44H,1-8,24H2,(H,26,42)(H,27,43).
What are the key properties of N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide?
N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 668.65 g/mol, XLogP of -12.01, 24 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 59005262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).