Chemical ID: 6022927

CCCCCc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C(C)C
Chemical ID:
6022927
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C(C)C
InChi [?]:
InChI=1/C30H36N2O4S/c1-4-5-6-8-23-10-13-25(14-11-23)30(34)32(22(2)3)20-29(33)31(19-26-9-7-16-37-26)18-24-12-15-27-28(17-24)36-21-35-27/h7,9-17,22H,4-6,8,18-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,37,2,3,4,32,5,31,7,11,21,8,10,22,33,25,19,29,15,27,35,6,20,9,30,23,24,16,12,18,14,17,13,28,26,34/E:(2,3)(10,11)(13,14)/rA:37nCCCCCCCCCCCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s18;s29;d30;s31;d32;s30s33;s14;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H36N2O4S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:13.4284
Area:730.06
Solvation:-4.8231
Coulombic:-53.9005
Bond Count [?]
All:40
Single:30
Double:10
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:520.684
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:6.61
LogP (Chemaxon):5.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue