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Chemical ID: 6839564
Chemical ID:
6839564
Name [?]:
3-[(2,6-diisopropylphenyl)carbamoylmethyl]-N-(2,4-dimethylphenyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)c2c(c3c(s2)ncn(c3=O)CC(=O)Nc4c(cccc4C(C)C)C(C)C)C
InChi [?]:
InChI=1/C30H34N4O3S/c1-16(2)21-9-8-10-22(17(3)4)26(21)33-24(35)14-34-15-31-29-25(30(34)37)20(7)27(38-29)28(36)32-23-12-11-18(5)13-19(23)6/h8-13,15-17H,14H2,1-7H3,(H,32,36)(H,33,35)
InChi Info:
AuxInfo=1/1/N:33,34,36,37,1,8,38,29,30,28,3,4,7,22,18,32,35,2,6,13,31,27,5,23,14,26,12,10,15,20,17,9,25,19,24,11,21,16/E:(1,2,3,4)(9,10)(16,17)(21,22)/rA:38nCCCCCCCCNCOCCCCSNCNCOCCONCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;d14;s12s15;s15;d17;s18;s14s19;d20;s19;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;s32;s32;s27;s35;s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O3S |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1342 |
Area: | 780.437 |
Solvation: | -4.37673 |
Coulombic: | -64.8402 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 530.682 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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