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Chemical ID: 5917843
Chemical ID:
5917843
Name [?]:
ethyl 2-[(benzyl-(2-thienylmethyl)carbamoyl)methyl-(2-morpholinoethyl)carbamoyl]aminoacetate
SMILES [?]:
CCOC(=O)CNC(=O)N(CCN1CCOCC1)CC(=O)N(Cc2ccccc2)Cc3cccs3
InChi [?]:
InChI=1/C25H34N4O5S/c1-2-34-24(31)17-26-25(32)28(11-10-27-12-14-33-15-13-27)20-23(30)29(19-22-9-6-16-35-22)18-21-7-4-3-5-8-21/h3-9,16H,2,10-15,17-20H2,1H3,(H,26,32)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,33,25,29,32,12,11,14,18,15,17,34,6,23,30,19,24,31,20,4,8,7,13,10,22,21,5,9,16,3,35/E:(4,5)(7,8)(12,13)(14,15)/rA:35nCCOCOCNCONCCNCCOCCCCONCCCCCCCCCCCCS/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s13s17;s10;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s22;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N4O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8056 |
Area: | 761.802 |
Solvation: | -6.23947 |
Coulombic: | -80.1109 |
Bond Count [?]
All: | 37 |
Single: | 29 |
Double: | 8 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 502.627 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 0.87 |
LogP (Chemaxon): | 1.13 |
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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