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Chemical ID: 6849882
Chemical ID:
6849882
Name [?]:
methyl 4-(1-benzyloxycarbonylpropyl)-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(c(s3)C(=O)OC)C
InChi [?]:
InChI=1/C20H20N2O5S/c1-4-14(19(24)27-10-13-8-6-5-7-9-13)22-11-21-17-15(18(22)23)12(2)16(28-17)20(25)26-3/h5-9,11,14H,4,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,27,2,11,10,12,9,13,7,15,21,8,3,18,22,17,19,4,24,16,14,20,5,25,26,6,23/E:(6,7)(8,9)/rA:28cCCCCOOCCCCCCCNCNCCCOCCSCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s3;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;d24;s24;s26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O5S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8918 |
Area: | 620.337 |
Solvation: | -3.61659 |
Coulombic: | -62.4299 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.449 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.15 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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