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Chemical ID: 6221900
Chemical ID:
6221900
Name [?]:
methyl 8-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino-4-isopropyl-7-thia-4-azabicyclo[4.3.0]nona-8,10-diene-9-carboxylate
SMILES [?]:
CC(C)N1CCc2c(sc(c2C(=O)OC)NC(=O)CN3C(=O)CCC3=O)C1
InChi [?]:
InChI=1/C18H23N3O5S/c1-10(2)20-7-6-11-12(8-20)27-17(16(11)18(25)26-3)19-13(22)9-21-14(23)4-5-15(21)24/h10H,4-9H2,1-3H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,3,15,23,24,6,5,27,19,2,7,8,17,21,25,11,10,12,16,4,20,18,22,26,13,14,9/E:(1,2)(4,5)(14,15)(23,24)/rA:27cCCCNCCCCSCCCOOCNCOCNCOCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10;s16;d17;s17;s19;s20;d21;s21;s23;s20s24;d25;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N3O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.21374 |
Area: | 600.017 |
Solvation: | -5.78667 |
Coulombic: | -65.064 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | -0.35 |
LogP (Chemaxon): | 0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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