Chemical ID: 6023993

CCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3c(ccs3)C
Chemical ID:
6023993
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-ethyl-N-isobutyl-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3c(ccs3)C
InChi [?]:
InChI=1/C31H40N2O4S/c1-7-24-8-11-26(12-9-24)31(35)33(19-22(2)3)21-30(34)32(20-29-23(4)15-17-38-29)16-14-25-10-13-27(36-5)28(18-25)37-6/h8-13,15,17-18,22H,7,14,16,19-21H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,14,15,38,31,29,2,4,8,23,5,7,24,21,35,20,36,27,12,32,16,13,34,3,22,6,25,26,33,17,9,19,11,18,10,30,28,37/E:(2,3)(8,9)(11,12)/rA:38nCCCCCCCCCONCCCCCCONCCCCCCCCOCOCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s13;s11;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s19;s32;d33;s34;d35;s33s36;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H40N2O4S
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:13.1349
Area:815.182
Solvation:-7.24462
Coulombic:-50.8591
Bond Count [?]
All:40
Single:30
Double:10
Rotors:15
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:536.726
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.21
LogP (Chemaxon):5.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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