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Chemical ID: 3977795

c1ccc(cc1)CCN2C(=O)C3C(NC(C3C2=O)C(=O)O)c4ccc(cc4)c5ccccc5

Chemical ID:

3977795

Name [?]:

6,8-dioxo-7-phenethyl-2-(4-phenylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

c1ccc(cc1)CCN2C(=O)C3C(NC(C3C2=O)C(=O)O)c4ccc(cc4)c5ccccc5

InChi [?]:

InChI=1/C27H24N2O4/c30-25-21-22(26(31)29(25)16-15-17-7-3-1-4-8-17)24(27(32)33)28-23(21)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21-24,28H,15-16H2,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,31,2,6,30,32,3,5,29,33,24,26,23,27,7,8,4,28,25,22,12,16,13,15,10,17,19,14,9,11,18,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33)/rA:33cCCCCCCCCNCOCCNCCCOCOOCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;d19;s19;s13;s22;d23;s24;d25;d22s26;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	4

ZAP Information [?]

Total:	12.0271
Area:	675.375
Solvation:	-4.85734
Coulombic:	-61.92

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	440.491
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.42
LogP (Chemaxon):	1.46

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

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

Chemical Mix	Source	External ID	Descriptor	Value