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Chemical ID: 6897993

Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCc4ccccc4)C

Chemical ID:

6897993

Name [?]:

benzyl 7-methyl-5-oxo-4-[1-(p-tolylcarbamoyl)ethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate

SMILES [?]:

Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCc4ccccc4)C

InChi [?]:

InChI=1/C25H23N3O4S/c1-15-9-11-19(12-10-15)27-22(29)17(3)28-14-26-23-20(24(28)30)16(2)21(33-23)25(31)32-13-18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,33,12,30,29,31,28,32,3,7,4,6,26,14,2,20,11,27,5,17,21,9,16,18,23,15,8,13,10,19,24,25,22/E:(5,6)(7,8)(9,10)(11,12)/rA:33cCCCCCCCNCOCCNCNCCCOCCSCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₄S
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5916
Area:	705.642
Solvation:	-4.04942
Coulombic:	-64.2673

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	461.534
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.27
LogP (Chemaxon):	4.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value