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Chemical ID: 6022883
Chemical ID:
6022883
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-[(2-benzyloxyacetyl)-isobutyl-amino]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)COCc4ccccc4
InChi [?]:
InChI=1/C28H32N2O5S/c1-21(2)14-29(28(32)19-33-18-22-7-4-3-5-8-22)17-27(31)30(16-24-9-6-12-36-24)15-23-10-11-25-26(13-23)35-20-34-25/h3-13,21H,14-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,34,33,35,23,32,36,22,12,13,24,16,4,10,20,6,30,28,18,2,31,11,21,14,15,7,26,5,9,8,27,29,19,17,25/E:(1,2)(4,5)(7,8)/rA:36nCCCCNCCONCCCCCCCOCOCCCCCSCOCOCCCCCCC/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;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6233 |
Area: | 769.439 |
Solvation: | -7.61271 |
Coulombic: | -59.7746 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.63 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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