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Chemical ID: 3980076

c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccc(cc4)C=Cc5ccccc5

Chemical ID:

3980076

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccc(cc4)C=Cc5ccccc5

InChi [?]:

InChI=1/C29H26N2O5/c32-18-29(28(35)36)24-23(26(33)31(27(24)34)17-21-9-5-2-6-10-21)25(30-29)22-15-13-20(14-16-22)12-11-19-7-3-1-4-8-19/h1-16,23-25,30,32H,17-18H2,(H,35,36)

InChi Info:

AuxInfo=1/1/N:34,1,33,35,2,6,32,36,3,5,30,29,25,27,24,28,7,18,31,26,4,23,11,15,12,9,16,20,14,13,8,19,10,17,21,22/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(35,36)/rA:36cCCCCCCCNCOCCNCCCOCOCOOCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;s14;d20;s20;s12;s23;d24;s25;d26;d23s27;s26;w29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₆N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	4

ZAP Information [?]

Total:	10.1024
Area:	687.754
Solvation:	-7.09144
Coulombic:	-78.0665

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	482.527
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	2.94
LogP (Chemaxon):	1.16

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value