ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7358023

CC(C)Cc1ccc(cc1)C(C)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3

Chemical ID:

7358023

Name [?]:

N-[1-[1-(4-isobutylphenyl)ethylcarbamoyl]-2-phenyl-ethyl]benzamide

SMILES [?]:

CC(C)Cc1ccc(cc1)C(C)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C28H32N2O2/c1-20(2)18-23-14-16-24(17-15-23)21(3)29-28(32)26(19-22-10-6-4-7-11-22)30-27(31)25-12-8-5-9-13-25/h4-17,20-21,26H,18-19H2,1-3H3,(H,29,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,3,12,21,30,20,22,29,31,19,23,28,32,6,10,7,9,4,17,2,11,18,5,8,27,16,25,14,13,24,26,15/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:32cCCCCCCCCCCCCNCOCCCCCCCCNCOCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s11;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₂O₂
All Atoms:	64
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	14.3102
Area:	691.263
Solvation:	-2.9714
Coulombic:	-48.4782

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	428.566
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.78
LogP (Chemaxon):	5.87

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