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Chemical ID: 6168825

CC(=O)Oc1ccc(cc1)C=NN(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3c2cccc3

Chemical ID:

6168825

Name [?]:

[4-[[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)-[2-(tert-butylcarbamoyl)ethyl]amino]iminomethyl]phenyl] acetate

SMILES [?]:

CC(=O)Oc1ccc(cc1)C=NN(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3c2cccc3

InChi [?]:

InChI=1/C23H26N4O5S/c1-16(28)32-18-11-9-17(10-12-18)15-24-27(14-13-21(29)25-23(2,3)4)22-19-7-5-6-8-20(19)33(30,31)26-22/h5-12,15H,13-14H2,1-4H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,20,21,22,31,32,30,33,7,9,6,10,15,14,11,2,8,5,29,28,16,23,19,12,18,24,13,3,17,26,27,4,25/E:(2,3,4)(9,10)(11,12)(30,31)/CRV:33.6/rA:33nCCOOCCCCCCCNNCCCONCCCCCNSOOCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;s15;d16;s16;s18;s19;s19;s19;s13;d23;s24;d25;d25;s25;s23s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0986
Area:	695.355
Solvation:	-4.28526
Coulombic:	-50.0722

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.543
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.58
LogP (Chemaxon):	2.56

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