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Chemical ID: 7469809
Chemical ID:
7469809
Name [?]:
3-phenylpropyl 5-oxo-5-[(4-tert-butylbenzoyl)aminothiocarbamoylamino]pentanoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2
InChi [?]:
InChI=1/C26H33N3O4S/c1-26(2,3)21-16-14-20(15-17-21)24(32)28-29-25(34)27-22(30)12-7-13-23(31)33-18-8-11-19-9-5-4-6-10-19/h4-6,9-10,14-17H,7-8,11-13,18H2,1-3H3,(H,28,32)(H2,27,29,30,34)
InChi Info:
AuxInfo=1/1/N:1,3,4,32,31,33,21,27,30,34,28,20,22,7,9,6,10,26,29,8,5,18,23,11,15,2,17,13,14,19,24,12,25,16/E:(1,2,3)(5,6)(9,10)(14,15)(16,17)/rA:34nCCCCCCCCCCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;s22;d23;s23;s25;s26;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O4S |
All Atoms: | 67 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.639 |
Area: | 807.647 |
Solvation: | -5.55218 |
Coulombic: | -67.5075 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 483.624 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.05 |
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
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