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Chemical ID: 5921323

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCCOC)C(=O)NC(C)(C)C

Chemical ID:

5921323

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-(3-methoxypropyl-(tert-butylcarbamoyl)amino)-N-[(3-methyl-2-thienyl)methyl]acetamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCCOC)C(=O)NC(C)(C)C

InChi [?]:

InChI=1/C25H35N3O5S/c1-18-9-12-34-22(18)15-28(14-19-7-8-20-21(13-19)33-17-32-20)23(29)16-27(10-6-11-31-5)24(30)26-25(2,3)4/h7-9,12-13H,6,10-11,14-17H2,1-5H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,32,33,34,27,24,11,12,3,23,25,4,15,9,7,21,17,2,10,13,14,6,19,28,31,30,22,8,20,29,26,18,16,5/E:(2,3,4)/rA:34nCCCCSCCNCCCCCCCOCOCOCNCCCOCCONCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s22;d28;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₅N₃O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3823
Area:	722.181
Solvation:	-6.67218
Coulombic:	-71.1782

Bond Count [?]

All:	36
Single:	29
Double:	7
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	489.629
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.66
LogP (Chemaxon):	2.45

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

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

Chemical Mix	Source	External ID	Descriptor	Value