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Chemical ID: 7362685
Chemical ID:
7362685
Name [?]:
[1-methyl-2-[4-(2-methylpropanoylamino)phenyl]-2-oxo-ethyl] 8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OC(C)C(=O)c4ccc(cc4)NC(=O)C(C)C
InChi [?]:
InChI=1/C26H25N3O4S/c1-15(2)24(31)27-19-12-10-18(11-13-19)23(30)17(4)33-26(32)22-14-21-16(3)28-29(25(21)34-22)20-8-6-5-7-9-20/h5-15,17H,1-4H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:33,34,1,20,13,12,14,11,15,24,28,25,27,4,32,2,19,23,26,10,3,5,21,30,7,16,29,9,8,22,31,17,18,6/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:34cCCCCCSCNNCCCCCCCOOCCCOCCCCCCNCOCCC/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;s19;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;d30;s30;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O4S |
All Atoms: | 59 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.461 |
Area: | 739.403 |
Solvation: | -5.02406 |
Coulombic: | -54.3497 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.561 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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