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Chemical ID: 6839572

Cc1ccc(c(c1)C)NC(=O)c2c(c3c(s2)ncn(c3=O)CC(=O)NCc4ccccc4)C

Chemical ID:

6839572

Name [?]:

3-(benzylcarbamoylmethyl)-N-(2,4-dimethylphenyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)c2c(c3c(s2)ncn(c3=O)CC(=O)NCc4ccccc4)C

InChi [?]:

InChI=1/C25H24N4O3S/c1-15-9-10-19(16(2)11-15)28-23(31)22-17(3)21-24(33-22)27-14-29(25(21)32)13-20(30)26-12-18-7-5-4-6-8-18/h4-11,14H,12-13H2,1-3H3,(H,26,30)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,8,33,30,29,31,28,32,3,4,7,26,22,18,2,6,13,27,5,23,14,12,10,15,20,25,17,9,19,24,11,21,16/E:(5,6)(7,8)/rA:33nCCCCCCCCNCOCCCCSNCNCOCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;d14;s12s15;s15;d17;s18;s14s19;d20;s19;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₃S
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3007
Area:	704.51
Solvation:	-4.3121
Coulombic:	-65.1967

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	460.549
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.44
LogP (Chemaxon):	3.22

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