Chemical ID: 5885071

CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)COCc3ccccc3
Chemical ID:
5885071
Name [?]:
2-[(2-benzyloxyacetyl)-pentyl-amino]-N-[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)COCc3ccccc3
InChi [?]:
InChI=1/C30H40N4O3/c1-6-7-13-18-33(29(36)22-37-21-24-15-9-8-10-16-24)20-28(35)31-27-19-26(30(3,4)5)32-34(27)25-17-12-11-14-23(25)2/h8-12,14-17,19H,6-7,13,18,20-22H2,1-5H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,22,24,25,26,2,3,35,34,36,19,18,4,20,33,37,17,5,12,7,31,29,21,32,16,13,11,8,27,23,10,14,6,15,9,28,30/E:(3,4,5)(9,10)(15,16)/rA:37nCCCCCNCCONCCCNNCCCCCCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;s13;s23;s23;s23;s6;d27;s27;s29;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H40N4O3
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:14.2419
Area:829.425
Solvation:-6.49374
Coulombic:-52.5491
Bond Count [?]
All:39
Single:29
Double:10
Rotors:15
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:504.664
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.45
LogP (Chemaxon):6.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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