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Chemical ID: 3980077

CCCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3ccc(cc3)C=Cc4ccccc4

Chemical ID:

3980077

Name [?]:

7-butyl-4-(hydroxymethyl)-6,8-dioxo-2-(4-styrylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CCCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3ccc(cc3)C=Cc4ccccc4

InChi [?]:

InChI=1/C26H28N2O5/c1-2-3-15-28-23(30)20-21(24(28)31)26(16-29,25(32)33)27-22(20)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-14,20-22,27,29H,2-3,15-16H2,1H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,2,3,31,30,32,29,33,27,26,22,24,21,25,4,15,28,23,20,8,12,9,6,13,17,11,10,5,16,7,14,18,19/E:(5,6)(7,8)(11,12)(13,14)(32,33)/rA:33cCCCCNCOCCNCCCOCOCOOCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s11;d17;s17;s9;s20;d21;s22;d23;d20s24;s23;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	4

ZAP Information [?]

Total:	10.1192
Area:	679.403
Solvation:	-6.86584
Coulombic:	-77.0322

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	448.511
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	2.58
LogP (Chemaxon):	0.59

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