Chemical ID: 3981099

c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(Cc4ccc(cc4)O)C(=O)O)c5ccc(cc5)C#N
Chemical ID:
3981099
Name [?]:
7-benzyl-2-(4-cyanophenyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(Cc4ccc(cc4)O)C(=O)O)c5ccc(cc5)C#N
InChi [?]:
InChI=1/C28H23N3O5/c29-15-18-6-10-20(11-7-18)24-22-23(26(34)31(25(22)33)16-19-4-2-1-3-5-19)28(30-24,27(35)36)14-17-8-12-21(32)13-9-17/h1-13,22-24,30,32H,14,16H2,(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,31,33,20,24,30,34,21,23,18,35,7,19,32,4,29,22,11,15,12,9,16,26,14,36,13,8,25,10,17,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(35,36)/rA:36cCCCCCCCNCOCCNCCCOCCCCCCCOCOOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;s19;d20;s21;d22;d19s23;s22;s14;d26;s26;s12;s29;d30;s31;d32;d29s33;s32;t35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H23N3O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:4
ZAP Information [?]
Total:11.3296
Area:685.247
Solvation:-5.80157
Coulombic:-80.7518
Bond Count [?]
All:40
Single:27
Double:12
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:481.499
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:2.2
LogP (Chemaxon):0.94

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