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Chemical ID: 6023155
Chemical ID:
6023155
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-[(2-benzyloxyacetyl)-(3-methoxypropyl)amino]-N-(2-thienylmethyl)acetamide
SMILES [?]:
COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)COCc4ccccc4
InChi [?]:
InChI=1/C28H32N2O6S/c1-33-13-6-12-29(28(32)20-34-19-22-7-3-2-4-8-22)18-27(31)30(17-24-9-5-14-37-24)16-23-10-11-25-26(15-23)36-21-35-25/h2-5,7-11,14-15H,6,12-13,16-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,35,34,36,24,4,33,37,23,13,14,5,3,25,17,11,21,7,31,29,19,32,12,22,15,16,8,27,6,10,9,28,2,30,20,18,26/E:(3,4)(7,8)/rA:37nCOCCCNCCONCCCCCCCOCOCCCCCSCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;d27;s27;s29;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O6S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6739 |
Area: | 808.782 |
Solvation: | -9.54566 |
Coulombic: | -66.2037 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.63 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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