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Chemical ID: 5916807
Chemical ID:
5916807
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide
SMILES [?]:
CCOCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CCCC3
InChi [?]:
InChI=1/C28H40N2O5S/c1-4-35-17-8-15-30(28(32)23-9-5-6-10-23)21-27(31)29(20-24-11-7-18-36-24)16-14-22-12-13-25(33-2)26(19-22)34-3/h7,11-13,18-19,23H,4-6,8-10,14-17,20-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,2,34,35,27,5,33,36,26,15,16,13,6,12,4,28,19,24,8,14,32,25,17,18,9,30,11,7,10,31,22,20,3,29/E:(5,6)(9,10)/rA:36nCCOCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s11;s24;d25;s26;d27;s25s28;s7;d30;s30;s32;s33;s34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H40N2O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3296 |
Area: | 801.81 |
Solvation: | -8.71566 |
Coulombic: | -55.2739 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 516.694 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.3 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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