Chemical ID: 6884002

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OC4CCCCC4)C
Chemical ID:
6884002
Name [?]:
cyclohexyl 2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OC4CCCCC4)C
InChi [?]:
InChI=1/C24H28N2O3S/c1-14-10-11-18(12-15(14)2)20-17(4)30-22-21(20)23(27)26(13-25-22)16(3)24(28)29-19-8-6-5-7-9-19/h10-13,16,19H,5-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,20,30,27,26,28,25,29,3,4,6,17,2,7,19,10,5,24,9,13,12,14,21,18,16,15,22,23,11/E:(6,7)(8,9)/rA:30cCCCCCCCCCCSCCCONCNCCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;s25;s26;s27;s24s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H28N2O3S
All Atoms:58
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.4423
Area:642.947
Solvation:-2.6314
Coulombic:-43.2929
Bond Count [?]
All:33
Single:25
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:424.557
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.83
LogP (Chemaxon):5.27

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Experimental Annotations

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Descriptor Annotations

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