Chemical ID: 6022880

CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)OC
Chemical ID:
6022880
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isobutyl-3-methoxy-benzamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C27H30N2O5S/c1-19(2)14-29(27(31)21-6-4-7-22(13-21)32-3)17-26(30)28(16-23-8-5-11-35-23)15-20-9-10-24-25(12-20)34-18-33-24/h4-13,19H,14-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,35,30,23,29,31,22,12,13,24,16,33,4,10,20,6,18,2,11,28,32,21,14,15,7,26,9,5,8,27,34,19,17,25/E:(1,2)/rA:35nCCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N2O5S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:11.2519
Area:703.171
Solvation:-6.32742
Coulombic:-59.0412
Bond Count [?]
All:38
Single:28
Double:10
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:494.604
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.12
LogP (Chemaxon):3.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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