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Chemical ID: 6898224
Chemical ID:
6898224
Name [?]:
isobutyl 4-[1-[(4-ethylphenyl)carbamoyl]ethyl]-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCC(C)C)C
InChi [?]:
InChI=1/C23H27N3O4S/c1-6-16-7-9-17(10-8-16)25-20(27)15(5)26-12-24-21-18(22(26)28)14(4)19(31-21)23(29)30-11-13(2)3/h7-10,12-13,15H,6,11H2,1-5H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,29,30,31,13,2,4,8,5,7,27,15,28,21,12,3,6,18,22,10,17,19,24,16,9,14,11,20,25,26,23/E:(2,3)(7,8)(9,10)/rA:31cCCCCCCCCNCOCCNCNCCCOCCSCOOCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;d24;s24;s26;s27;s28;s28;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4S |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5686 |
Area: | 687.789 |
Solvation: | -3.6261 |
Coulombic: | -63.5882 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 441.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.1 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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