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Chemical ID: 3979852

CCCCN1C(=O)C2C(NC(C2C1=O)(CC3CCCCC3)C(=O)O)c4cc(ccc4OC)Br

Chemical ID:

3979852

Name [?]:

2-(5-bromo-2-methoxy-phenyl)-7-butyl-4-(cyclohexylmethyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CCCCN1C(=O)C2C(NC(C2C1=O)(CC3CCCCC3)C(=O)O)c4cc(ccc4OC)Br

InChi [?]:

InChI=1/C25H33BrN2O5/c1-3-4-12-28-22(29)19-20(23(28)30)25(24(31)32,14-15-8-6-5-7-9-15)27-21(19)17-13-16(26)10-11-18(17)33-2/h10-11,13,15,19-21,27H,3-9,12,14H2,1-2H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,32,2,3,19,18,20,17,21,28,29,4,26,15,16,27,25,30,8,12,9,6,13,22,11,33,10,5,7,14,23,24,31/E:(6,7)(8,9)(31,32)/rA:33cCCCCNCOCCNCCCOCCCCCCCCOOCCCCCCOCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;s17;s18;s19;s16s20;s11;d22;s22;s9;s25;d26;s27;d28;d25s29;s30;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₃BrN₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	4

ZAP Information [?]

Total:	11.5682
Area:	661.136
Solvation:	-4.9602
Coulombic:	-67.4153

Bond Count [?]

All:	36
Single:	30
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	521.444
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.59
LogP (Chemaxon):	1.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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