Chemical ID: 3935331

CCc1ccc(cc1)N(C(c2ccccc2)C(=O)NC(C)(C)C)C(=O)CNC(=O)c3cccs3
Chemical ID:
3935331
Name [?]:
N-[[(4-ethylphenyl)-[phenyl-(tert-butylcarbamoyl)methyl]-carbamoyl]methyl]thiophene-2-carboxamide
SMILES [?]:
CCc1ccc(cc1)N(C(c2ccccc2)C(=O)NC(C)(C)C)C(=O)CNC(=O)c3cccs3
InChi [?]:
InChI=1/C27H31N3O3S/c1-5-19-13-15-21(16-14-19)30(23(31)18-28-25(32)22-12-9-17-34-22)24(20-10-7-6-8-11-20)26(33)29-27(2,3)4/h6-17,24H,5,18H2,1-4H3,(H,28,32)(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,21,22,23,2,14,13,15,32,12,16,31,4,8,5,7,33,26,3,11,6,30,24,10,28,17,20,27,19,9,25,29,18,34/E:(2,3,4)(7,8)(10,11)(13,14)(15,16)/rA:34cCCCCCCCCNCCCCCCCCONCCCCCOCNCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s10;d17;s17;s19;s20;s20;s20;s9;d24;s24;s26;s27;d28;s28;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H31N3O3S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:13.61
Area:710.992
Solvation:-4.16481
Coulombic:-62.6325
Bond Count [?]
All:36
Single:25
Double:11
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:477.619
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.28
LogP (Chemaxon):3.8

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue