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Chemical ID: 5916127
Chemical ID:
5916127
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclopropyl-4-tert-butyl-benzamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(C3CC3)C(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C29H34N2O2S/c1-21-10-17-26(34-21)19-30(18-22-8-6-5-7-9-22)27(32)20-31(25-15-16-25)28(33)23-11-13-24(14-12-23)29(2,3)4/h5-14,17,25H,15-16,18-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,33,34,13,12,14,11,15,3,26,30,27,29,21,22,4,9,7,18,2,10,25,28,20,5,16,23,31,8,19,17,24,6/E:(2,3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/rA:34nCCCCCSCNCCCCCCCCOCNCCCCOCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20s21;s19;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8359 |
Area: | 687.666 |
Solvation: | -3.35571 |
Coulombic: | -37.6842 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 474.659 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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