Chemical ID: 6023877

c1ccc(cc1)COCC(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc(cc3)F)Cc4cccs4
Chemical ID:
6023877
Name [?]:
2-benzyloxy-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
SMILES [?]:
c1ccc(cc1)COCC(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc(cc3)F)Cc4cccs4
InChi [?]:
InChI=1/C28H31FN2O4S/c29-24-12-10-22(11-13-24)16-30(18-26-9-5-15-36-26)27(32)19-31(17-25-8-4-14-35-25)28(33)21-34-20-23-6-2-1-3-7-23/h1-3,5-7,9-13,15,25H,4,8,14,16-21H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,34,3,5,15,33,25,29,26,28,17,35,23,13,31,19,7,9,24,4,27,14,32,20,10,30,22,12,21,11,8,18,36/E:(2,3)(6,7)(10,11)(12,13)/rA:36cCCCCCCCOCCONCCCCCOCCONCCCCCCCFCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s14s17;s12;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s22;s31;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31FN2O4S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:10.4663
Area:767.348
Solvation:-8.71741
Coulombic:-54.3595
Bond Count [?]
All:39
Single:29
Double:10
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:510.621
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.35
LogP (Chemaxon):3.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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