Chemical ID: 5920738

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)CC(C)(C)C
Chemical ID:
5920738
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-3,3-dimethyl-butanamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)CC(C)(C)C
InChi [?]:
InChI=1/C26H36N2O4S/c1-18(2)13-27(24(29)12-26(4,5)6)16-25(30)28(15-23-19(3)9-10-33-23)14-20-7-8-21-22(11-20)32-17-31-21/h7-11,18H,12-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:25,26,1,31,32,33,11,12,3,4,15,29,23,9,7,21,17,24,2,10,13,14,6,27,19,30,22,8,28,20,18,16,5/E:(1,2)(4,5,6)/rA:33nCCCCSCCNCCCCCCCOCOCOCNCCCCCOCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s24;s22;d27;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H36N2O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.3844
Area:702.138
Solvation:-5.16907
Coulombic:-50.6221
Bond Count [?]
All:35
Single:28
Double:7
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:472.641
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.56
LogP (Chemaxon):4.75

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Descriptor Annotations

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