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Chemical ID: 6883174
Chemical ID:
6883174
Name [?]:
isobutyl 3-[(2,6-diisopropylphenyl)carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)Nc3c(cccc3C(C)C)C(C)C)sc1C(=O)OCC(C)C
InChi [?]:
InChI=1/C26H33N3O4S/c1-14(2)12-33-26(32)23-17(7)21-24(34-23)27-13-29(25(21)31)11-20(30)28-22-18(15(3)4)9-8-10-19(22)16(5)6/h8-10,13-16H,11-12H2,1-7H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:33,34,21,22,24,25,1,17,18,16,10,31,6,32,20,23,2,19,15,11,3,14,27,4,8,28,5,13,7,12,9,29,30,26/E:(1,2)(3,4,5,6)(9,10)(15,16)(18,19)/rA:34nCCCCNCNCOCCONCCCCCCCCCCCCSCCOOCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s20;s15;s23;s23;s4;d2s26;s27;d28;s28;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O4S |
All Atoms: | 67 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9654 |
Area: | 724.929 |
Solvation: | -4.15782 |
Coulombic: | -63.2753 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 483.624 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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