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Chemical ID: 3977658

C=CCCN1C(=O)C2C(NC(C2C1=O)(Cc3ccccc3)C(=O)O)c4ccccc4C#N

Chemical ID:

3977658

Name [?]:

4-benzyl-7-but-3-enyl-2-(2-cyanophenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

C=CCCN1C(=O)C2C(NC(C2C1=O)(Cc3ccccc3)C(=O)O)c4ccccc4C#N

InChi [?]:

InChI=1/C25H23N3O4/c1-2-3-13-28-22(29)19-20(23(28)30)25(24(31)32,14-16-9-5-4-6-10-16)27-21(19)18-12-8-7-11-17(18)15-26/h2,4-12,19-21,27H,1,3,13-14H2,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,3,19,18,20,28,27,17,21,29,26,4,15,31,16,30,25,8,12,9,6,13,22,11,32,10,5,7,14,23,24/E:(5,6)(9,10)(31,32)/rA:32cCCCCNCOCCNCCCOCCCCCCCCOOCCCCCCCN/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;d17;s18;d19;d16s20;s11;d22;s22;s9;s25;d26;s27;d28;d25s29;s30;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	4

ZAP Information [?]

Total:	10.4065
Area:	607.308
Solvation:	-4.77617
Coulombic:	-65.272

Bond Count [?]

All:	35
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.468
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.88
LogP (Chemaxon):	0.46

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