N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide — IUPAC name, SMILES, InChIKey & properties

Name: N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide

N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide (PubChem CID 122519974) has the molecular formula C42H74N4O24 and a molecular weight of 1019.06 g/mol. Its IUPAC name is N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide.

Molecular Properties

Compound Name	N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide
PubChem CID	122519974
Molecular Formula	C42H74N4O24
Molecular Weight	1019.06 g/mol
Exact Mass	1018.47
IUPAC Name	N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide
SMILES	CCNC(=O)CCCCC(=O)N[C@@H](CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChI	InChI=1S/C42H74N4O24/c1-4-43-24(49)7-5-6-8-26(51)46-20(9-10-25(50)44-11-13-63-39-33(58)30(55)27(52)19(3)66-39)38(62)45-12-14-64-41-36(61)37(70-42-35(60)32(57)29(54)22(16-48)68-42)18(2)23(69-41)17-65-40-34(59)31(56)28(53)21(15-47)67-40/h18-23,27-37,39-42,47-48,52-61H,4-17H2,1-3H3,(H,43,49)(H,44,50)(H,45,62)(H,46,51)/t18-,19+,20+,21-,22-,23-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,39-,40+,41+,42-/m1/s1
InChIKey	UIXXADPKJDKLRF-ZBQBADQBSA-N
XLogP	-8.24
TPSA	433.00 Å²
H-Bond Donors	16
H-Bond Acceptors	24
Rotatable Bonds	26
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.06
LogP ≤ 5	-8.24
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide?

The IUPAC name of N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide (CID 122519974) is N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide.

What is the SMILES notation for N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide?

The canonical SMILES for N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide is CCNC(=O)CCCCC(=O)N[C@@H](CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide?

The InChIKey is UIXXADPKJDKLRF-ZBQBADQBSA-N. The full InChI is InChI=1S/C42H74N4O24/c1-4-43-24(49)7-5-6-8-26(51)46-20(9-10-25(50)44-11-13-63-39-33(58)30(55)27(52)19(3)66-39)38(62)45-12-14-64-41-36(61)37(70-42-35(60)32(57)29(54)22(16-48)68-42)18(2)23(69-41)17-65-40-34(59)31(56)28(53)21(15-47)67-40/h18-23,27-37,39-42,47-48,52-61H,4-17H2,1-3H3,(H,43,49)(H,44,50)(H,45,62)(H,46,51)/t18-,19+,20+,21-,22-,23-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,39-,40+,41+,42-/m1/s1.

What are the key properties of N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide?

Where does this data come from?

All data for N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide is sourced from PubChem (CID 122519974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).