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Chemical ID: 3981440

CCCCN1C(=O)C2C(NC(C2C1=O)(CCCNC(=O)N)C(=O)O)c3cc(ccc3OC)Br

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value