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Chemical ID: 6030216
Chemical ID:
6030216
Name [?]:
ethyl 4-[2-[2-[2-[isobutyl-(4-methylbenzoyl)-amino]acetyl]aminothiazol-4-yl]acetyl]piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)C(=O)Cc2csc(n2)NC(=O)CN(CC(C)C)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C26H35N5O5S/c1-5-36-26(35)30-12-10-29(11-13-30)23(33)14-21-17-37-25(27-21)28-22(32)16-31(15-18(2)3)24(34)20-8-6-19(4)7-9-20/h6-9,17-18H,5,10-16H2,1-4H3,(H,27,28,32)
InChi Info:
AuxInfo=1/1/N:1,27,28,37,2,33,35,32,36,8,10,7,11,14,25,23,16,26,34,31,15,21,12,29,18,4,19,20,9,6,24,22,13,30,5,3,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:37nCCOCONCCNCCCOCCCSCNNCOCNCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;d15;s16;s17;s15d18;s18;s20;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H35N5O5S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4525 |
Area: | 803.185 |
Solvation: | -6.62713 |
Coulombic: | -86.2163 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 529.653 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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