Chemical ID: 7493981

Cc1c(cccc1Cl)NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2
Chemical ID:
7493981
Name [?]:
phenethyl 4-[3-[(3-chloro-2-methyl-phenyl)carbamoyl]propanoylaminothiocarbamoylamino]-4-oxo-butanoate
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2
InChi [?]:
InChI=1/C24H27ClN4O5S/c1-16-18(25)8-5-9-19(16)26-20(30)10-11-22(32)28-29-24(35)27-21(31)12-13-23(33)34-15-14-17-6-3-2-4-7-17/h2-9H,10-15H2,1H3,(H,26,30)(H,28,32)(H2,27,29,31,35)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,5,31,35,6,4,12,13,23,24,29,28,2,30,7,3,10,21,14,25,18,8,9,20,16,17,11,22,15,26,27,19/E:(3,4)(6,7)/rA:35nCCCCCCCClNCOCCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s14;s16;s17;d18;s18;s20;d21;s21;s23;s24;d25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27ClN4O5S
All Atoms:62
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:14.7361
Area:826.54
Solvation:-5.92745
Coulombic:-83.7649
Bond Count [?]
All:36
Single:25
Double:11
Rotors:17
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:519.014
H-Bond Donors:4
H-Bond Acceptors:9
XLogP:2.85
LogP (Chemaxon):2.57

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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