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Chemical ID: 7469671

Cc1cc(ccc1Cl)OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

Chemical ID:

7469671

Name [?]:

3-phenylpropyl 5-[[2-(4-chloro-3-methyl-phenoxy)acetyl]aminothiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

Cc1cc(ccc1Cl)OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

InChi [?]:

InChI=1/C24H28ClN3O5S/c1-17-15-19(12-13-20(17)25)33-16-22(30)27-28-24(34)26-21(29)10-5-11-23(31)32-14-6-9-18-7-3-2-4-8-18/h2-4,7-8,12-13,15H,5-6,9-11,14,16H2,1H3,(H,27,30)(H2,26,28,29,34)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,21,27,30,34,28,20,22,5,6,26,3,10,2,29,4,7,18,11,23,15,8,17,13,14,19,12,24,25,9,16/E:(3,4)(7,8)/rA:34nCCCCCCCClOCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;s22;d23;s23;s25;s26;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈ClN₃O₅S
All Atoms:	62
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.542
Area:	822.899
Solvation:	-8.03051
Coulombic:	-71.8709

Bond Count [?]

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

Chemical Properties

Molecular Weight:	506.015
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.24
LogP (Chemaxon):	4.18

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