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Chemical ID: 7469591

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)Nc2ccccc2C(=O)N3CCOCC3

Chemical ID:

7469591

Name [?]:

3-phenylpropyl 5-[(2-morpholinocarbonylphenyl)thiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)Nc2ccccc2C(=O)N3CCOCC3

InChi [?]:

InChI=1/C26H31N3O5S/c30-23(13-6-14-24(31)34-17-7-10-20-8-2-1-3-9-20)28-26(35)27-22-12-5-4-11-21(22)25(32)29-15-18-33-19-16-29/h1-5,8-9,11-12H,6-7,10,13-19H2,(H2,27,28,30,35)

InChi Info:

AuxInfo=1/1/N:1,2,6,25,24,14,8,3,5,7,26,23,15,13,31,35,9,32,34,4,27,22,16,11,28,19,21,18,30,17,12,29,33,10,20/E:(2,3)(8,9)(15,16)(18,19)/rA:35nCCCCCCCCCOCOCCCCONCSNCCCCCCCONCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₅S
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9038
Area:	785.151
Solvation:	-6.72494
Coulombic:	-75.5171

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	497.608
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.36
LogP (Chemaxon):	3.93

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