ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5885200

CCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)CC(C)CC(C)(C)C

Chemical ID:

5885200

Name [?]:

N-ethyl-3,5,5-trimethyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]hexanamide

SMILES [?]:

CCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)CC(C)CC(C)(C)C

InChi [?]:

InChI=1/C27H42N4O2/c1-10-30(25(33)15-20(3)17-26(4,5)6)18-24(32)28-23-16-22(27(7,8)9)29-31(23)21-13-11-12-19(2)14-21/h11-14,16,20H,10,15,17-18H2,1-9H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,19,28,31,32,33,21,22,23,2,15,16,14,18,26,9,29,4,17,27,13,10,8,5,24,30,20,7,11,3,12,6,25/E:(4,5,6)(7,8,9)/rA:33cCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;s10;s20;s20;s20;s3;d24;s24;s26;s27;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₂N₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	14.9191
Area:	747.062
Solvation:	-3.75742
Coulombic:	-43.5961

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.648
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.56
LogP (Chemaxon):	6.19

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