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Chemical ID: 7469836
Chemical ID:
7469836
Name [?]:
3-phenylpropyl 5-oxo-5-[(4-pentanoylaminobenzoyl)aminothiocarbamoylamino]pentanoate
SMILES [?]:
CCCCC(=O)Nc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2
InChi [?]:
InChI=1/C27H34N4O5S/c1-2-3-12-23(32)28-22-17-15-21(16-18-22)26(35)30-31-27(37)29-24(33)13-7-14-25(34)36-19-8-11-20-9-5-4-6-10-20/h4-6,9-10,15-18H,2-3,7-8,11-14,19H2,1H3,(H,28,32)(H,30,35)(H2,29,31,33,37)
InChi Info:
AuxInfo=1/1/N:1,2,3,35,34,36,24,30,33,37,31,4,23,25,10,12,9,13,29,32,11,8,5,21,26,14,18,7,20,16,17,6,22,27,15,28,19/E:(5,6)(9,10)(15,16)(17,18)/rA:37nCCCCCONCCCCCCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;d18;s18;s20;d21;s21;s23;s24;s25;d26;s26;s28;s29;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O5S |
All Atoms: | 71 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.106 |
Area: | 882.293 |
Solvation: | -6.95131 |
Coulombic: | -85.507 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 20 |
Chiral: | 0 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 526.649 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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