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Chemical ID: 5881240

CCOc1ccc(cc1)NC(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

Chemical ID:

5881240

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

InChi [?]:

InChI=1/C29H39N5O3/c1-8-37-23-15-13-22(14-16-23)30-28(36)33(18-20(2)3)19-27(35)31-26-17-25(29(5,6)7)32-34(26)24-12-10-9-11-21(24)4/h9-17,20H,8,18-19H2,1-7H3,(H,30,36)(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,16,17,33,35,36,37,2,30,29,31,28,6,8,5,9,23,14,18,15,32,7,4,27,24,22,19,11,34,10,21,25,13,26,20,12,3/E:(2,3)(5,6,7)(13,14)(15,16)/rA:37nCCOCCCCCCNCONCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s15;s13;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:	C₂₉H₃₉N₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0617
Area:	800.256
Solvation:	-4.94468
Coulombic:	-64.5796

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	505.652
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.96
LogP (Chemaxon):	6.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value