ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7492220

CC(C)NC(=O)c1ccccc1NC(=O)CCCC(=O)Nc2ccccc2C(=O)NC(C)C

Chemical ID:

7492220

Name [?]:

N,N'-bis[2-(isopropylcarbamoyl)phenyl]pentanediamide

SMILES [?]:

CC(C)NC(=O)c1ccccc1NC(=O)CCCC(=O)Nc2ccccc2C(=O)NC(C)C

InChi [?]:

InChI=1/C25H32N4O4/c1-16(2)26-24(32)18-10-5-7-12-20(18)28-22(30)14-9-15-23(31)29-21-13-8-6-11-19(21)25(33)27-17(3)4/h5-8,10-13,16-17H,9,14-15H2,1-4H3,(H,26,32)(H,27,33)(H,28,30)(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,3,32,33,9,25,10,24,17,8,26,11,23,16,18,2,31,7,27,12,22,14,19,5,28,4,30,13,21,15,20,6,29/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/gE:(1,2)(3,4)/rA:33nCCCNCOCCCCCCNCOCCCCONCCCCCCCONCCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;d14;s14;s16;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₄O₄
All Atoms:	65
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7551
Area:	740.285
Solvation:	-4.75201
Coulombic:	-83.8043

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	452.546
H-Bond Donors:	4
H-Bond Acceptors:	8
XLogP:	3.79
LogP (Chemaxon):	3.71

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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