Chemical ID: 6023991

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC(C)C)C(=O)C3CCC3
Chemical ID:
6023991
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-cyclobutanecarboxamide
SMILES [?]:
Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC(C)C)C(=O)C3CCC3
InChi [?]:
InChI=1/C27H38N2O4S/c1-19(2)16-29(27(31)22-7-6-8-22)18-26(30)28(17-25-20(3)12-14-34-25)13-11-21-9-10-23(32-4)24(15-21)33-5/h9-10,12,14-15,19,22H,6-8,11,13,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:27,28,1,20,18,33,32,34,12,13,10,3,9,4,16,25,7,23,26,2,11,31,14,15,6,21,29,8,24,22,30,19,17,5/E:(1,2)(7,8)/rA:34nCCCCSCCNCCCCCCCCOCOCCOCNCCCCCOCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;s32;s31s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H38N2O4S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.0504
Area:732.497
Solvation:-7.26207
Coulombic:-47.9638
Bond Count [?]
All:36
Single:29
Double:7
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:486.668
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.37
LogP (Chemaxon):4.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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