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Chemical ID: 7469687

Cc1cccc(c1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)C

Chemical ID:

7469687

Name [?]:

3-phenylpropyl 5-[[2-(2,6-dimethylphenoxy)acetyl]aminothiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

Cc1cccc(c1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)C

InChi [?]:

InChI=1/C25H31N3O5S/c1-18-9-6-10-19(2)24(18)33-17-22(30)27-28-25(34)26-21(29)14-7-15-23(31)32-16-8-13-20-11-4-3-5-12-20/h3-6,9-12H,7-8,13-17H2,1-2H3,(H,27,30)(H2,26,28,29,34)

InChi Info:

AuxInfo=1/1/N:1,34,31,30,32,4,20,26,3,5,29,33,27,19,21,25,9,2,6,28,17,10,22,7,14,16,12,13,18,11,23,24,8,15/E:(1,2)(4,5)(9,10)(11,12)(18,19)/rA:34nCCCCCCCOCCONNCSNCOCCCCOOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;s21;d22;s22;s24;s25;s26;s27;s28;d29;s30;d31;d28s32;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₅S
All Atoms:	65
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6706
Area:	810.967
Solvation:	-7.60356
Coulombic:	-72.4829

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	17
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	485.597
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.84
LogP (Chemaxon):	4.13

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value