Chemical ID: 3979388

c1cc(ccc1CC2(C3C(C(N2)c4ccc(cc4)C#N)C(=O)N(C3=O)C5CCCCC5)C(=O)O)N(=O)=O
Chemical ID:
3979388
Name [?]:
6-(4-cyanophenyl)-3-cyclohexyl-8-[(4-nitrophenyl)methyl]-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
c1cc(ccc1CC2(C3C(C(N2)c4ccc(cc4)C#N)C(=O)N(C3=O)C5CCCCC5)C(=O)O)N(=O)=O
InChi [?]:
InChI=1/C27H26N4O6/c28-15-17-6-10-18(11-7-17)23-21-22(25(33)30(24(21)32)19-4-2-1-3-5-19)27(29-23,26(34)35)14-16-8-12-20(13-9-16)31(36)37/h6-13,19,21-23,29H,1-5,14H2,(H,34,35)
InChi Info:
AuxInfo=1/1/N:29,28,30,27,31,15,17,1,5,14,18,2,4,7,19,6,16,13,26,3,10,9,11,21,24,32,8,20,12,23,35,22,25,33,34,36,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(34,35)(36,37)/CRV:31.5/rA:37cCCCCCCCCCCCNCCCCCCCNCONCOCCCCCCCOONOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;t19;s10;d21;s21;s9s23;d24;s23;s26;s27;s28;s29;s26s30;s8;d32;s32;s3;d35;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26N4O6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:4
ZAP Information [?]
Total:6.29414
Area:664.65
Solvation:-10.3221
Coulombic:-75.5154
Bond Count [?]
All:41
Single:29
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:502.519
H-Bond Donors:2
H-Bond Acceptors:10
XLogP:2.61
LogP (Chemaxon):0.99

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