ChemDB: Chemical Search
Download
Chemical ID: 4581755
Chemical ID:
4581755
Name [?]:
1-(2-amino-4-methyl-pentanoyl)-N-[2-phenyl-1-(1-phenylethylcarbamoyl)ethyl]-piperidine-4-carboxamide
SMILES [?]:
CC(C)CC(C(=O)N1CCC(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(C)c3ccccc3)N
InChi [?]:
InChI=1/C29H40N4O3/c1-20(2)18-25(30)29(36)33-16-14-24(15-17-33)27(34)32-26(19-22-10-6-4-7-11-22)28(35)31-21(3)23-12-8-5-9-13-23/h4-13,20-21,24-26H,14-19,30H2,1-3H3,(H,31,35)(H,32,34)
InChi Info:
AuxInfo=1/1/N:1,3,29,22,33,21,23,32,34,20,24,31,35,10,12,9,13,4,18,2,28,19,30,11,5,17,14,25,6,36,27,16,8,15,26,7/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36cCCCCCCONCCCCCCONCCCCCCCCCONCCCCCCCCN/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s17;d25;s25;s27;s28;s28;s30;d31;s32;d33;d30s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H40N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 13.9792 |
Area: | 750.402 |
Solvation: | -4.78087 |
Coulombic: | -73.3393 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.653 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.06 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|