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Chemical ID: 5885167

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)CCC3CCCC3

Chemical ID:

5885167

Name [?]:

3-cyclopentyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-propanamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)CCC3CCCC3

InChi [?]:

InChI=1/C27H40N4O2/c1-6-16-30(26(33)15-14-21-11-7-8-12-21)19-25(32)28-24-18-23(27(3,4)5)29-31(24)22-13-9-10-20(2)17-22/h9-10,13,17-18,21H,6-8,11-12,14-16,19H2,1-5H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,20,22,23,24,2,31,32,16,17,30,33,15,28,27,3,19,10,5,18,29,14,11,9,6,25,21,8,12,4,13,7,26/E:(3,4,5)(7,8)(11,12)/rA:33nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s18;s11;s21;s21;s21;s4;d25;s25;s27;s28;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.9977
Area:	749.948
Solvation:	-3.75099
Coulombic:	-43.4107

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	452.632
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.03
LogP (Chemaxon):	5.78

Name Annotations

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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