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Chemical ID: 7340014
Chemical ID:
7340014
Name [?]:
1-(3-methyl-2-tert-butoxycarbonylamino-pentanoyl)-4-phenyl-piperidine-4-carboxylic acid
SMILES [?]:
CCC(C)C(C(=O)N1CCC(CC1)(c2ccccc2)C(=O)O)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C23H34N2O5/c1-6-16(2)18(24-21(29)30-22(3,4)5)19(26)25-14-12-23(13-15-25,20(27)28)17-10-8-7-9-11-17/h7-11,16,18H,6,12-15H2,1-5H3,(H,24,29)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,4,28,29,30,2,17,16,18,15,19,10,12,9,13,3,14,5,6,20,24,27,11,23,8,7,21,22,25,26/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(27,28)/rA:30cCCCCCCONCCCCCCCCCCCCOONCOOCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s11;d20;s20;s5;s23;d24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H34N2O5 |
All Atoms: | 64 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.0852 |
Area: | 627.458 |
Solvation: | -3.60131 |
Coulombic: | -79.3364 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.527 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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