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Chemical ID: 3980076
Chemical ID:
3980076
Name [?]:
7-benzyl-4-(hydroxymethyl)-6,8-dioxo-2-(4-styrylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccc(cc4)C=Cc5ccccc5
InChi [?]:
InChI=1/C29H26N2O5/c32-18-29(28(35)36)24-23(26(33)31(27(24)34)17-21-9-5-2-6-10-21)25(30-29)22-15-13-20(14-16-22)12-11-19-7-3-1-4-8-19/h1-16,23-25,30,32H,17-18H2,(H,35,36)
InChi Info:
AuxInfo=1/1/N:34,1,33,35,2,6,32,36,3,5,30,29,25,27,24,28,7,18,31,26,4,23,11,15,12,9,16,20,14,13,8,19,10,17,21,22/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(35,36)/rA:36cCCCCCCCNCOCCNCCCOCOCOOCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;s14;d20;s20;s12;s23;d24;s25;d26;d23s27;s26;w29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.1024 |
Area: | 687.754 |
Solvation: | -7.09144 |
Coulombic: | -78.0665 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.527 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.94 |
LogP (Chemaxon): | 1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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