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Chemical ID: 6898018

Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCC(C)C)C

Chemical ID:

6898018

Name [?]:

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

SMILES [?]:

Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCC(C)C)C

InChi [?]:

InChI=1/C22H25N3O4S/c1-12(2)10-29-22(28)18-14(4)17-20(30-18)23-11-25(21(17)27)15(5)19(26)24-16-9-7-6-8-13(16)3/h6-9,11-12,15H,10H2,1-5H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:28,29,1,30,12,4,5,3,6,26,14,27,2,20,11,7,17,21,9,16,18,23,15,8,13,10,19,24,25,22/E:(1,2)/rA:30cCCCCCCCNCOCCNCNCCCOCCSCOOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;s27;s27;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₄S
All Atoms:	55
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.966
Area:	660.124
Solvation:	-3.53705
Coulombic:	-63.4327

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.518
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.43
LogP (Chemaxon):	3.37

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