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Chemical ID: 6030043
Chemical ID:
6030043
Name [?]:
N-[[4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isobutyl-4-methoxy-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)N2CCC3(CC2)OCCO3)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C26H34N4O6S/c1-18(2)15-30(24(33)19-4-6-21(34-3)7-5-19)16-22(31)28-25-27-20(17-37-25)14-23(32)29-10-8-26(9-11-29)35-12-13-36-26/h4-7,17-18H,8-16H2,1-3H3,(H,27,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,37,31,35,32,34,20,22,19,23,25,26,15,4,6,13,2,30,12,33,7,16,28,10,21,11,9,18,5,8,17,29,36,24,27,14/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(35,36)/rA:37nCCCCNCCONCNCCSCCONCCCCCOCCOCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;s25;s21s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N4O6S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6764 |
Area: | 776.087 |
Solvation: | -8.72575 |
Coulombic: | -80.665 |
Bond Count [?]
All: | 40 |
Single: | 32 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 530.638 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 1.64 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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