Chemical ID: 5880705

CCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)NC34CC5CC(C3)CC(C5)C4
Chemical ID:
5880705
Name [?]:
2-(1-adamantylcarbamoyl-propyl-amino)-N-[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)NC34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C29H40ClN5O2/c1-5-10-34(27(37)32-29-15-19-11-20(16-29)13-21(12-19)17-29)18-26(36)31-25-14-24(28(2,3)4)33-35(25)23-9-7-6-8-22(23)30/h6-9,14,19-21H,5,10-13,15-18H2,1-4H3,(H,31,36)(H,32,37)
InChi Info:
AuxInfo=1/1/N:1,22,23,24,2,17,16,18,15,3,31,34,36,10,33,29,37,5,32,30,35,19,14,11,9,6,25,21,28,20,8,27,12,4,13,7,26/E:(2,3,4)(11,12,13)(15,16,17)(19,20,21)/rA:37nCCCNCCONCCCNNCCCCCCClCCCCCONCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s11;s21;s21;s21;s4;d25;s25;s27;s28;s29;s30;s31;s28s32;s32;s34;s30s35;s28s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H40ClN5O2
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:15.3926
Area:766.177
Solvation:-3.76182
Coulombic:-58.2766
Bond Count [?]
All:41
Single:34
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:526.113
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:6.03
LogP (Chemaxon):5.49

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Descriptor Annotations

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