Chemical ID: 3979343

CCCCN1C(=O)C2C(NC(C2C1=O)(Cc3ccc(cc3)N(=O)=O)C(=O)O)c4cccc5c4cccc5
Chemical ID:
3979343
Name [?]:
7-butyl-2-(1-naphthyl)-4-[(4-nitrophenyl)methyl]-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(Cc3ccc(cc3)N(=O)=O)C(=O)O)c4cccc5c4cccc5
InChi [?]:
InChI=1/C28H27N3O6/c1-2-3-15-30-25(32)22-23(26(30)33)28(27(34)35,16-17-11-13-19(14-12-17)31(36)37)29-24(22)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,22-24,29H,2-3,15-16H2,1H3,(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,2,3,36,35,30,37,31,34,29,17,21,18,20,4,15,16,32,19,33,28,8,12,9,6,13,25,11,10,5,22,7,14,26,27,23,24/E:(11,12)(13,14)(34,35)(36,37)/CRV:31.5/rA:37cCCCCNCOCCNCCCOCCCCCCCNOOCOOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;d17;s18;d19;d16s20;s19;d22;d22;s11;d25;s25;s9;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H27N3O6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:4
ZAP Information [?]
Total:7.55542
Area:690.564
Solvation:-9.70868
Coulombic:-73.6518
Bond Count [?]
All:41
Single:28
Double:13
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:501.531
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:3.68
LogP (Chemaxon):1.8

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue