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Chemical ID: 5921261
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
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Experimental Annotations
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Descriptor Annotations
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