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Chemical ID: 5174678

CC(=O)C(C(c1ccc2c(c1)OCO2)C(C(=O)C)C(=O)NCc3ccccc3)C(=O)N

Chemical ID:

5174678

Name [?]:

2,4-diacetyl-3-benzo[1,3]dioxol-5-yl-N'-benzyl-pentanediamide

SMILES [?]:

CC(=O)C(C(c1ccc2c(c1)OCO2)C(C(=O)C)C(=O)NCc3ccccc3)C(=O)N

InChi [?]:

InChI=1/C23H24N2O6/c1-13(26)19(22(24)28)21(16-8-9-17-18(10-16)31-12-30-17)20(14(2)27)23(29)25-11-15-6-4-3-5-7-15/h3-10,19-21H,11-12H2,1-2H3,(H2,24,28)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,18,26,25,27,24,28,7,8,11,22,13,2,16,23,6,9,10,4,15,5,29,19,31,21,3,17,30,20,14,12/E:(4,5)(6,7)/rA:31cCCOCCCCCCCCOCOCCOCCONCCCCCCCCON/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s9s13;s5;s15;d16;s16;s15;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s4;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	3

ZAP Information [?]

Total:	7.28622
Area:	618.189
Solvation:	-8.16852
Coulombic:	-72.1051

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.447
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	1.57
LogP (Chemaxon):	2.23

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value