Chemical ID: 5327684

CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
Chemical ID:
5327684
Name [?]:
2-(2-benzoylphenyl)amino-3-[4-[2-(methyl-(2-pyridyl)amino)ethoxy]phenyl]-propanoic acid
SMILES [?]:
CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
InChi [?]:
InChI=1/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,21,20,34,35,27,31,22,19,33,8,10,7,11,36,3,4,12,9,26,6,23,18,13,32,24,14,37,17,2,25,15,16,5/E:(3,4)(9,10)(14,15)(16,17)(35,36)/rA:37cCNCCOCCCCCCCCCOONCCCCCCCOCCCCCCCCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s13;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s2;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H29N3O4
All Atoms:37
Heavy Atoms:37
Chiral Atoms:2
ZAP Information [?]
Total:11.8388
Area:739.825
Solvation:-6.6568
Coulombic:-68.2427
Bond Count [?]
All:40
Single:26
Double:14
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:495.569
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:6.42
LogP (Chemaxon):3.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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