ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7469714

CCC(=O)Nc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

Chemical ID:

7469714

Name [?]:

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

SMILES [?]:

CCC(=O)Nc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

InChi [?]:

InChI=1/C25H30N4O5S/c1-2-21(30)26-20-15-13-19(14-16-20)24(33)28-29-25(35)27-22(31)11-6-12-23(32)34-17-7-10-18-8-4-3-5-9-18/h3-5,8-9,13-16H,2,6-7,10-12,17H2,1H3,(H,26,30)(H,28,33)(H2,27,29,31,35)

InChi Info:

AuxInfo=1/1/N:1,2,33,32,34,22,28,31,35,29,21,23,8,10,7,11,27,30,9,6,3,19,24,12,16,5,18,14,15,4,20,25,13,26,17/E:(4,5)(8,9)(13,14)(15,16)/rA:35nCCCONCCCCCCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;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:	C₂₅H₃₀N₄O₅S
All Atoms:	65
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7215
Area:	829.205
Solvation:	-7.00867
Coulombic:	-84.8108

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	18
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	498.596
H-Bond Donors:	4
H-Bond Acceptors:	9
XLogP:	3.22
LogP (Chemaxon):	3.38

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