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Chemical ID: 7469760
Chemical ID:
7469760
Name [?]:
3-phenylpropyl 5-[(4-butanoylaminobenzoyl)aminothiocarbamoylamino]-5-oxo-pentanoate
SMILES [?]:
CCCC(=O)Nc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2
InChi [?]:
InChI=1/C26H32N4O5S/c1-2-8-22(31)27-21-16-14-20(15-17-21)25(34)29-30-26(36)28-23(32)12-6-13-24(33)35-18-7-11-19-9-4-3-5-10-19/h3-5,9-10,14-17H,2,6-8,11-13,18H2,1H3,(H,27,31)(H,29,34)(H2,28,30,32,36)
InChi Info:
AuxInfo=1/1/N:1,2,34,33,35,23,29,3,32,36,30,22,24,9,11,8,12,28,31,10,7,4,20,25,13,17,6,19,15,16,5,21,26,14,27,18/E:(4,5)(9,10)(14,15)(16,17)/rA:36nCCCCONCCCCCCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s17;s19;d20;s20;s22;s23;s24;d25;s25;s27;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N4O5S |
All Atoms: | 68 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3904 |
Area: | 853.684 |
Solvation: | -6.95168 |
Coulombic: | -85.2084 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 19 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 512.622 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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