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Chemical ID: 7493879

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3CCCO3

Chemical ID:

7493879

Name [?]:

phenethyl 4-oxo-4-[3-oxo-2-(tetrahydrofuran-2-ylmethoxycarbonylmethyl)piperazin-1-yl]carbothioylamino-butanoate

SMILES [?]:

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3CCCO3

InChi [?]:

InChI=1/C24H31N3O7S/c28-20(8-9-21(29)33-14-10-17-5-2-1-3-6-17)26-24(35)27-12-11-25-23(31)19(27)15-22(30)34-16-18-7-4-13-32-18/h1-3,5-6,18-19H,4,7-16H2,(H,25,31)(H,26,28,35)

InChi Info:

AuxInfo=1/1/N:1,2,6,33,3,5,32,13,12,7,21,20,34,8,26,30,4,31,25,14,10,27,23,17,22,16,19,15,11,28,24,35,9,29,18/E:(2,3)(5,6)/rA:35cCCCCCCCCOCOCCCONCSNCCNCOCCCOOCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;s21;s22;d23;s19s23;s25;s26;d27;s27;s29;s30;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁N₃O₇S
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	11.9447
Area:	771.765
Solvation:	-7.34943
Coulombic:	-91.4131

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	505.585
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	1.13
LogP (Chemaxon):	0.7

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