Chemical ID: 5882536

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4ccc(cc4)C(C)(C)C
Chemical ID:
5882536
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-N-isobutyl-4-tert-butyl-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C34H40N4O2/c1-23(2)21-37(33(40)27-14-16-28(17-15-27)34(5,6)7)22-32(39)35-31-20-29(26-11-9-8-10-12-26)36-38(31)30-18-13-24(3)19-25(30)4/h8-20,23H,21-22H2,1-7H3,(H,35,39)
InChi Info:
AuxInfo=1/1/N:27,28,1,8,38,39,40,17,16,18,15,19,3,32,36,33,35,4,7,11,25,23,26,2,6,14,31,34,12,5,10,21,29,37,20,13,24,9,22,30/E:(1,2)(5,6,7)(9,10)(11,12)(14,15)(16,17)/rA:40nCCCCCCCCNCCCNCCCCCCNCOCNCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C34H40N4O2
All Atoms:40
Heavy Atoms:40
Chiral Atoms:0
ZAP Information [?]
Total:16.8342
Area:824.711
Solvation:-3.78358
Coulombic:-47.7038
Bond Count [?]
All:43
Single:30
Double:13
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:536.707
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:8.36
LogP (Chemaxon):8.03

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