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Chemical ID: 7493828
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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