Chemical ID: 6030163

CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)N2CCc3ccccc3C2)C(=O)c4ccc(cc4)Cl
Chemical ID:
6030163
Name [?]:
4-chloro-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)N2CCc3ccccc3C2)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H29ClN4O3S/c1-18(2)14-32(26(35)20-7-9-22(28)10-8-20)16-24(33)30-27-29-23(17-36-27)13-25(34)31-12-11-19-5-3-4-6-21(19)15-31/h3-10,17-18H,11-16H2,1-2H3,(H,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,22,25,31,35,32,34,20,19,15,4,27,6,13,2,21,30,26,33,12,7,16,28,10,36,11,9,18,5,8,17,29,14/E:(1,2)(7,8)(9,10)/rA:36nCCCCNCCONCNCCSCCONCCCCCCCCCCOCCCCCCCl/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29ClN4O3S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:13.4181
Area:774.159
Solvation:-5.93583
Coulombic:-59.0182
Bond Count [?]
All:39
Single:28
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:525.063
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.82
LogP (Chemaxon):4.68

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Experimental Annotations

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Descriptor Annotations

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