Chemical ID: 6030056

CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)N2CCc3ccccc3C2)C(=O)c4ccc(cc4)OC
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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