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Chemical ID: 3981498

CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CCCNC(=O)N)C(=O)O)c3cc(ccc3O)Br

Chemical ID:

3981498

Name [?]:

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

SMILES [?]:

CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CCCNC(=O)N)C(=O)O)c3cc(ccc3O)Br

InChi [?]:

InChI=1/C21H27BrN4O6/c1-20(2,3)26-16(28)13-14(17(26)29)21(18(30)31,7-4-8-24-19(23)32)25-15(13)11-9-10(22)5-6-12(11)27/h5-6,9,13-15,25,27H,4,7-8H2,1-3H3,(H,30,31)(H3,23,24,32)

InChi Info:

AuxInfo=1/1/N:1,3,4,16,28,29,15,17,26,27,25,30,8,12,9,6,13,22,19,2,11,32,21,18,10,5,31,7,14,23,24,20/E:(1,2,3)(30,31)/rA:32cCCCCNCOCCNCCCOCCCNCONCOOCCCCCCOBr/rB:s1;s2;s2;s2;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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇BrN₄O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	4

ZAP Information [?]

Total:	9.97057
Area:	640.898
Solvation:	-6.05188
Coulombic:	-112.315

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	511.366
H-Bond Donors:	6
H-Bond Acceptors:	10
XLogP:	0.33
LogP (Chemaxon):	-1.79

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