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Chemical ID: 6022948
Chemical ID:
6022948
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-2-phenyl-cyclopropane-1-carboxamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C4CC4c5ccccc5
InChi [?]:
InChI=1/C28H30N2O4S/c1-19(2)30(28(32)24-14-23(24)21-7-4-3-5-8-21)17-27(31)29(16-22-9-6-12-35-22)15-20-10-11-25-26(13-20)34-18-33-25/h3-13,19,23-24H,14-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,33,32,34,22,31,35,21,11,12,23,15,28,9,19,5,17,2,10,30,20,29,27,13,14,6,25,8,4,7,26,18,16,24/E:(1,2)(4,5)(7,8)/rA:35cCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;s27s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.2546 |
Area: | 668.269 |
Solvation: | -5.45214 |
Coulombic: | -50.9528 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.87 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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