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Chemical ID: 5915042
Chemical ID:
5915042
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)pentanamide
SMILES [?]:
CCCCC(=O)N(CC1CCCO1)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3cccs3
InChi [?]:
InChI=1/C27H38N2O5S/c1-4-5-10-26(30)29(18-22-8-6-15-34-22)20-27(31)28(19-23-9-7-16-35-23)14-13-21-11-12-24(32-2)25(17-21)33-3/h7,9,11-12,16-17,22H,4-6,8,10,13-15,18-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,2,3,11,33,10,32,4,21,22,19,18,12,34,25,8,30,14,20,9,31,23,24,5,15,17,7,6,16,28,26,13,35/rA:35cCCCCCONCCCCCOCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s11;s9s12;s7;s14;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s17;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H38N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.012 |
Area: | 787.218 |
Solvation: | -8.66845 |
Coulombic: | -55.1734 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 502.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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