(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide

C44H58N4O12 — CID 505986

IUPAC(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIInChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,33-34,37-40,51-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t33-,34-,37+,38+,39+,40+/m0/s1
InChIKeyMJZPMJQELJOBQB-VGJLQNKPSA-N
MW834.96 g/mol
LogP2.70
Rot. Bonds19

About (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide

(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide (PubChem CID 505986) has the molecular formula C44H58N4O12 and a molecular weight of 834.96 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide
PubChem CID505986
Molecular FormulaC44H58N4O12
Molecular Weight834.96 g/mol
Exact Mass834.41
IUPAC Name(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIInChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,33-34,37-40,51-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t33-,34-,37+,38+,39+,40+/m0/s1
InChIKeyMJZPMJQELJOBQB-VGJLQNKPSA-N
XLogP2.70
TPSA249.92 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.96
LogP ≤ 52.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide?
The IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide (CID 505986) is (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide.
What is the SMILES notation for (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide?
The canonical SMILES for (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide is CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C.
What is the InChIKey of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide?
The InChIKey is MJZPMJQELJOBQB-VGJLQNKPSA-N. The full InChI is InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,33-34,37-40,51-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t33-,34-,37+,38+,39+,40+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide?
(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide has a molecular weight of 834.96 g/mol, XLogP of 2.70, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide is sourced from PubChem (CID 505986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).