Chemical ID: 6030515

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCc4ccccc4C3)C(C)C
Chemical ID:
6030515
Name [?]:
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isopropyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCc4ccccc4C3)C(C)C
InChi [?]:
InChI=1/C27H30N4O3S/c1-18(2)31(26(34)21-10-8-19(3)9-11-21)16-24(32)29-27-28-23(17-35-27)14-25(33)30-13-12-20-6-4-5-7-22(20)15-30/h4-11,17-18H,12-16H2,1-3H3,(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:34,35,1,28,29,27,30,3,7,4,6,25,24,20,32,11,18,33,2,26,5,31,17,12,21,8,15,16,14,23,10,13,22,9,19/E:(1,2)(8,9)(10,11)/rA:35nCCCCCCCCONCCONCNCCSCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s23s31;s10;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N4O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:12.4777
Area:727.741
Solvation:-5.7158
Coulombic:-58.7655
Bond Count [?]
All:38
Single:27
Double:11
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:490.618
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.44
LogP (Chemaxon):4.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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