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Chemical ID: 7469674

Cc1cc(cc(c1Cl)C)OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

Chemical ID:

7469674

Name [?]:

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

SMILES [?]:

Cc1cc(cc(c1Cl)C)OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

InChi [?]:

InChI=1/C25H30ClN3O5S/c1-17-14-20(15-18(2)24(17)26)34-16-22(31)28-29-25(35)27-21(30)11-6-12-23(32)33-13-7-10-19-8-4-3-5-9-19/h3-5,8-9,14-15H,6-7,10-13,16H2,1-2H3,(H,28,31)(H2,27,29,30,35)

InChi Info:

AuxInfo=1/1/N:1,9,33,32,34,22,28,31,35,29,21,23,27,3,5,11,2,6,30,4,19,12,24,7,16,8,18,14,15,20,13,25,26,10,17/E:(1,2)(4,5)(8,9)(14,15)(17,18)/rA:35nCCCCCCCClCOCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s19;s21;s22;s23;d24;s24;s26;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀ClN₃O₅S
All Atoms:	65
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0044
Area:	839.059
Solvation:	-7.97209
Coulombic:	-71.844

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	17
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	520.042
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.47
LogP (Chemaxon):	4.65

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