Chemical ID: 6023155

COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)COCc4ccccc4
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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