Chemical ID: 3981900

CCCOc1ccc(cc1)C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(C(C)CC)C(=O)O
Chemical ID:
3981900
Name [?]:
3-(3-nitrophenyl)-2,4-dioxo-8-(4-propoxyphenyl)-6-sec-butyl-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
CCCOc1ccc(cc1)C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(C(C)CC)C(=O)O
InChi [?]:
InChI=1/C26H29N3O7/c1-4-13-36-19-11-9-16(10-12-19)22-20-21(26(27-22,25(32)33)15(3)5-2)24(31)28(23(20)30)17-7-6-8-18(14-17)29(34)35/h6-12,14-15,20-22,27H,4-5,13H2,1-3H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,33,31,2,32,21,20,22,7,9,6,10,3,24,30,8,19,23,5,12,13,11,17,14,34,28,29,16,25,18,15,35,36,26,27,4/E:(9,10)(11,12)(32,33)(34,35)/CRV:29.5/rA:36cCCCOCCCCCCCCCCONCOCCCCCCNOOCNCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s14;s12s16;d17;s16;s19;d20;s21;d22;d19s23;s23;d25;d25;s13;s11s28;s28;s30;s30;s32;s28;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29N3O7
All Atoms:36
Heavy Atoms:36
Chiral Atoms:5
ZAP Information [?]
Total:7.10105
Area:702.389
Solvation:-10.4587
Coulombic:-78.8134
Bond Count [?]
All:39
Single:28
Double:11
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:495.524
H-Bond Donors:2
H-Bond Acceptors:10
XLogP:3.1
LogP (Chemaxon):1.41

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