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Chemical ID: 5914901
Chemical ID:
5914901
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-3-phenyl-N-sec-butyl-propanamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)CCc3ccccc3
InChi [?]:
InChI=1/C30H38N2O4S/c1-5-23(2)32(29(33)16-14-24-10-7-6-8-11-24)22-30(34)31(21-26-12-9-19-37-26)18-17-25-13-15-27(35-3)28(20-25)36-4/h6-13,15,19-20,23H,5,14,16-18,21-22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,21,19,2,35,34,36,25,33,37,24,13,31,14,30,11,10,26,17,22,6,3,32,12,23,15,16,28,7,9,5,29,8,20,18,27/E:(7,8)(10,11)/rA:37cCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H38N2O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0696 |
Area: | 802.651 |
Solvation: | -6.99663 |
Coulombic: | -49.6303 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 522.7 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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