Chemical ID: 5926994

Cc1ccc(cc1)c2nnc(s2)NC(=O)CCN(C(C)c3ccccc3)C(=O)COCc4ccccc4
Chemical ID:
5926994
Name [?]:
3-[(2-benzyloxyacetyl)-(1-phenylethyl)amino]-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-propanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)CCN(C(C)c3ccccc3)C(=O)COCc4ccccc4
InChi [?]:
InChI=1/C29H30N4O3S/c1-21-13-15-25(16-14-21)28-31-32-29(37-28)30-26(34)17-18-33(22(2)24-11-7-4-8-12-24)27(35)20-36-19-23-9-5-3-6-10-23/h3-16,22H,17-20H2,1-2H3,(H,30,32,34)
InChi Info:
AuxInfo=1/1/N:1,20,35,24,34,36,23,25,33,37,22,26,3,7,4,6,16,17,31,29,2,19,32,21,5,14,27,8,11,13,9,10,18,15,28,30,12/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:37cCCCCCCCCNNCSNCOCCNCCCCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s19;s19;s21;d22;s23;d24;d21s25;s18;d27;s27;s29;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N4O3S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:13.1549
Area:798.16
Solvation:-6.79908
Coulombic:-52.2656
Bond Count [?]
All:40
Single:27
Double:13
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:514.64
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.8
LogP (Chemaxon):5.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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