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Chemical ID: 4687302
Chemical ID:
4687302
Name [?]:
2-(2-benzyloxycarbonylamino-3-phenyl-propanoyl)amino-3-phenyl-propanoic acid
SMILES [?]:
c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)OCc3ccccc3
InChi [?]:
InChI=1/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,17,31,2,6,16,18,30,32,3,5,15,19,29,33,7,13,27,4,14,28,8,12,9,20,24,11,23,10,21,22,25,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31)/rA:33cCCCCCCCCCONCCCCCCCCCOONCOOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s8;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7555 |
Area: | 696.227 |
Solvation: | -4.65015 |
Coulombic: | -85.5734 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 446.495 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.09 |
LogP (Chemaxon): | 4.53 |
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.
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