Chemical ID: 6898224

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCC(C)C)C
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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