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Chemical ID: 6023123
Chemical ID:
6023123
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-3-cyclopentyl-N-(3-methoxypropyl)propanamide
SMILES [?]:
COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCC4CCCC4
InChi [?]:
InChI=1/C27H36N2O5S/c1-32-14-5-13-28(26(30)12-10-21-6-2-3-7-21)19-27(31)29(18-23-8-4-15-35-23)17-22-9-11-24-25(16-22)34-20-33-24/h4,8-9,11,15-16,21H,2-3,5-7,10,12-14,17-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,33,34,24,4,32,35,23,13,30,14,29,5,3,25,17,11,21,7,19,31,12,22,15,16,27,8,6,10,28,9,2,20,18,26/E:(2,3)(6,7)/rA:35nCOCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;d27;s27;s29;s30;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H36N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5705 |
Area: | 773.634 |
Solvation: | -6.77039 |
Coulombic: | -57.8134 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 500.651 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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