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Chemical ID: 7470456
Chemical ID:
7470456
Name [?]:
3-phenylpropyl 5-oxo-5-[3-[4-(3-phenylpropoxycarbonyl)butanoylamino]propylamino]pentanoate
SMILES [?]:
c1ccc(cc1)CCCOC(=O)CCCC(=O)NCCCNC(=O)CCCC(=O)OCCCc2ccccc2
InChi [?]:
InChI=1/C31H42N2O6/c34-28(18-7-20-30(36)38-24-9-16-26-12-3-1-4-13-26)32-22-11-23-33-29(35)19-8-21-31(37)39-25-10-17-27-14-5-2-6-15-27/h1-6,12-15H,7-11,16-25H2,(H,32,34)(H,33,35)
InChi Info:
AuxInfo=1/1/N:1,37,2,6,36,38,14,26,8,32,20,3,5,35,39,7,33,15,25,13,27,19,21,9,31,4,34,16,23,11,28,18,22,17,24,12,29,10,30/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)/gE:(1,2)/rA:39nCCCCCCCCCOCOCCCCONCCCNCOCCCCOOCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;d23;s23;s25;s26;s27;d28;s28;s30;s31;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O6 |
All Atoms: | 81 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.8246 |
Area: | 955.334 |
Solvation: | -7.05876 |
Coulombic: | -77.7505 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 24 |
Chiral: | 0 |
Rigid Segments: | 14 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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