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Chemical ID: 5885519

CCc1ccc(cc1)NC(=O)N(CCC(C)C)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

Chemical ID:

5885519

Name [?]:

2-[(4-ethylphenyl)carbamoyl-isopentyl-amino]-N-[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)N(CCC(C)C)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

InChi [?]:

InChI=1/C30H41N5O2/c1-8-23-13-15-24(16-14-23)31-29(37)34(18-17-21(2)3)20-28(36)32-27-19-26(30(5,6)7)33-35(27)25-12-10-9-11-22(25)4/h9-16,19,21H,8,17-18,20H2,1-7H3,(H,31,37)(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,16,17,33,35,36,37,2,30,29,31,28,4,8,5,7,14,13,23,18,15,32,3,6,27,24,22,19,10,34,9,21,25,12,26,20,11/E:(2,3)(5,6,7)(13,14)(15,16)/rA:37nCCCCCCCCNCONCCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s15;s12;s18;d19;s19;s21;d22;s23;d24;s22s25;s26;s27;d28;s29;d30;d27s31;s32;s24;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₁N₅O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	16.4887
Area:	812.06
Solvation:	-3.81283
Coulombic:	-58.5004

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	503.679
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.3
LogP (Chemaxon):	7.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value