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Chemical ID: 7346999
Chemical ID:
7346999
Name [?]:
2-[4-[(4-methylsulfanyl-2-tert-butoxycarbonylamino-butanoyl)aminomethyl]cyclohexyl]carbonylamino-2-phenyl-acetic acid
SMILES [?]:
CC(C)(C)OC(=O)NC(CCSC)C(=O)NCC1CCC(CC1)C(=O)NC(c2ccccc2)C(=O)O
InChi [?]:
InChI=1/C26H39N3O6S/c1-26(2,3)35-25(34)28-20(14-15-36-4)23(31)27-16-17-10-12-19(13-11-17)22(30)29-21(24(32)33)18-8-6-5-7-9-18/h5-9,17,19-21H,10-16H2,1-4H3,(H,27,31)(H,28,34)(H,29,30)(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,31,30,32,29,33,19,23,20,22,10,11,17,18,28,21,9,27,24,14,34,6,2,16,8,26,25,15,35,36,7,5,12/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(32,33)/rA:36cCCCCOCONCCCSCCONCCCCCCCCONCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s12;s9;d14;s14;s16;s17;s18;s19;s20;s21;s18s22;s21;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s27;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H39N3O6S |
All Atoms: | 75 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 15.0677 |
Area: | 809.228 |
Solvation: | -5.16302 |
Coulombic: | -105.574 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 521.67 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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