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Chemical ID: 6030056
Chemical ID:
6030056
Name [?]:
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isobutyl-4-methoxy-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)N2CCc3ccccc3C2)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C28H32N4O4S/c1-19(2)15-32(27(35)21-8-10-24(36-3)11-9-21)17-25(33)30-28-29-23(18-37-28)14-26(34)31-13-12-20-6-4-5-7-22(20)16-31/h4-11,18-19H,12-17H2,1-3H3,(H,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,37,23,24,22,25,31,35,32,34,20,19,15,4,27,6,13,2,21,30,26,12,33,7,16,28,10,11,9,18,5,8,17,29,36,14/E:(1,2)(8,9)(10,11)/rA:37nCCCCNCCONCNCCSCCONCCCCCCCCCCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N4O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1389 |
Area: | 773.386 |
Solvation: | -7.19573 |
Coulombic: | -65.3917 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 520.644 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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