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Chemical ID: 3979532
Chemical ID:
3979532
Name [?]:
7-butyl-4-[(4-hydroxyphenyl)methyl]-2-(4-methoxycarbonylphenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(Cc3ccc(cc3)O)C(=O)O)c4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C26H28N2O7/c1-3-4-13-28-22(30)19-20(23(28)31)26(25(33)34,14-15-5-11-18(29)12-6-15)27-21(19)16-7-9-17(10-8-16)24(32)35-2/h5-12,19-21,27,29H,3-4,13-14H2,1-2H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,35,2,3,17,21,27,31,28,30,18,20,4,15,16,26,29,19,8,12,9,6,13,32,23,11,10,5,22,7,14,33,24,25,34/E:(5,6)(7,8)(9,10)(11,12)(33,34)/rA:35cCCCCNCOCCNCCCOCCCCCCCOCOOCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;d17;s18;d19;d16s20;s19;s11;d23;s23;s9;s26;d27;s28;d29;d26s30;s29;d32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.3874 |
Area: | 699.063 |
Solvation: | -6.08913 |
Coulombic: | -95.9221 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.51 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.05 |
LogP (Chemaxon): | 0.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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