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Chemical ID: 7493832

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)Nc2ccccc2C(=O)NCc3ccccc3

Chemical ID:

7493832

Name [?]:

phenethyl 4-[[2-(benzylcarbamoyl)phenyl]thiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)Nc2ccccc2C(=O)NCc3ccccc3

InChi [?]:

InChI=1/C27H27N3O4S/c31-24(15-16-25(32)34-18-17-20-9-3-1-4-10-20)30-27(35)29-23-14-8-7-13-22(23)26(33)28-19-21-11-5-2-6-12-21/h1-14H,15-19H2,(H,28,33)(H2,29,30,31,35)

InChi Info:

AuxInfo=1/1/N:1,33,2,6,32,34,23,22,3,5,31,35,24,21,13,12,7,8,29,4,30,25,20,14,10,26,17,28,19,16,15,11,27,9,18/E:(3,4)(5,6)(9,10)(11,12)/rA:35nCCCCCCCCOCOCCCONCSNCCCCCCCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₄S
All Atoms:	62
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	15.1545
Area:	785.002
Solvation:	-4.47056
Coulombic:	-74.5663

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	489.587
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	4.62
LogP (Chemaxon):	5.01

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

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Chemical Mix	Source	External ID	Descriptor	Value