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Chemical ID: 3981440
Chemical ID:
3981440
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-7-butyl-6,8-dioxo-4-(3-ureidopropyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(CCCNC(=O)N)C(=O)O)c3cc(ccc3OC)Br
InChi [?]:
InChI=1/C22H29BrN4O6/c1-3-4-10-27-18(28)15-16(19(27)29)22(20(30)31,8-5-9-25-21(24)32)26-17(15)13-11-12(23)6-7-14(13)33-2/h6-7,11,15-17,26H,3-5,8-10H2,1-2H3,(H,30,31)(H3,24,25,32)
InChi Info:
AuxInfo=1/1/N:1,32,2,3,16,28,29,15,17,4,26,27,25,30,8,12,9,6,13,22,19,11,33,21,18,10,5,7,14,23,24,20,31/E:(30,31)/rA:33cCCCCNCOCCNCCCOCCCNCONCOOCCCCCCOCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;s17;s18;d19;s19;s11;d22;s22;s9;s25;d26;s27;d28;d25s29;s30;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29BrN4O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.0235 |
Area: | 694.742 |
Solvation: | -6.34504 |
Coulombic: | -104.176 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 525.393 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 10 |
XLogP: | 0.7 |
LogP (Chemaxon): | -1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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