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Chemical ID: 5921261

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

Chemical ID:

5921261

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C25H35N3O4S/c1-17(2)12-28(24(30)26-25(4,5)6)15-23(29)27(14-22-18(3)9-10-33-22)13-19-7-8-20-21(11-19)32-16-31-20/h7-11,17H,12-16H2,1-6H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:25,26,1,31,32,33,11,12,3,4,15,23,9,7,21,17,24,2,10,13,14,6,19,27,30,29,8,22,20,28,18,16,5/E:(1,2)(4,5,6)/rA:33nCCCCSCCNCCCCCCCOCOCOCNCCCCCONCCCC/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;s24;s22;d27;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₅N₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3056
Area:	694.204
Solvation:	-5.04946
Coulombic:	-64.5822

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.629
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.57
LogP (Chemaxon):	3.77

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

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

Chemical Mix	Source	External ID	Descriptor	Value