Chemical ID: 7493828

c1ccc(cc1)CCNC(=O)c2ccccc2NC(=S)NC(=O)CCC(=O)OCCc3ccccc3
Chemical ID:
7493828
Name [?]:
phenethyl 4-oxo-4-[[2-(phenethylcarbamoyl)phenyl]thiocarbamoylamino]butanoate
SMILES [?]:
c1ccc(cc1)CCNC(=O)c2ccccc2NC(=S)NC(=O)CCC(=O)OCCc3ccccc3
InChi [?]:
InChI=1/C28H29N3O4S/c32-25(15-16-26(33)35-20-18-22-11-5-2-6-12-22)31-28(36)30-24-14-8-7-13-23(24)27(34)29-19-17-21-9-3-1-4-10-21/h1-14H,15-20H2,(H,29,34)(H2,30,31,32,36)
InChi Info:
AuxInfo=1/1/N:1,34,2,6,33,35,14,15,3,5,32,36,13,16,24,25,7,30,8,29,4,31,12,17,22,26,10,19,9,18,21,23,27,11,28,20/E:(3,4)(5,6)(9,10)(11,12)/rA:36nCCCCCCCCNCOCCCCCCNCSNCOCCCOOCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;d19;s19;s21;d22;s22;s24;s25;d26;s26;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H29N3O4S
All Atoms:65
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:15.5393
Area:808.586
Solvation:-4.67538
Coulombic:-74.5118
Bond Count [?]
All:38
Single:25
Double:13
Rotors:16
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:503.614
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:4.77
LogP (Chemaxon):5.26

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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