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Chemical ID: 6776775

CCCNC(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)Nc3ccccc3C(=O)OCC)C

Chemical ID:

6776775

Name [?]:

ethyl 2-[[7-methyl-5-oxo-4-(propylcarbamoylmethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-8-yl]carbonylamino]benzoate

SMILES [?]:

CCCNC(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)Nc3ccccc3C(=O)OCC)C

InChi [?]:

InChI=1/C22H24N4O5S/c1-4-10-23-16(27)11-26-12-24-20-17(21(26)29)13(3)18(32-20)19(28)25-15-9-7-6-8-14(15)22(30)31-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,23,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,31,32,2,30,24,23,25,22,3,7,9,15,26,21,5,12,16,18,11,13,27,4,10,20,8,6,19,14,28,29,17/rA:32nCCCNCOCNCNCCCOCCSCONCCCCCCCOOCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;s29;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₅S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8045
Area:	694.929
Solvation:	-4.56871
Coulombic:	-83.8549

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.516
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.63
LogP (Chemaxon):	2.51

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