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Chemical ID: 7469703

COc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

Chemical ID:

7469703

Name [?]:

3-phenylpropyl 5-[(4-methoxybenzoyl)aminothiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

COc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

InChi [?]:

InChI=1/C23H27N3O5S/c1-30-19-14-12-18(13-15-19)22(29)25-26-23(32)24-20(27)10-5-11-21(28)31-16-6-9-17-7-3-2-4-8-17/h2-4,7-8,12-15H,5-6,9-11,16H2,1H3,(H,25,29)(H2,24,26,27,32)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,19,25,28,32,26,18,20,5,7,4,8,24,27,6,3,16,21,9,13,15,11,12,17,22,10,2,23,14/E:(3,4)(7,8)(12,13)(14,15)/rA:32nCOCCCCCCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;d16;s16;s18;s19;s20;d21;s21;s23;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₅S
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2073
Area:	768.171
Solvation:	-6.99698
Coulombic:	-72.8442

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	457.544
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.62
LogP (Chemaxon):	3.17

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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