Chemical ID: 6042420

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)NCCc4ccc(c(c4)OC)OC
Chemical ID:
6042420
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[8-(1,1-dimethylpropyl)-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl]methyl]benzamide
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)NCCc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C31H36N2O5/c1-6-31(2,3)24-12-14-26-25(18-24)33(29(34)20-38-26)19-22-7-10-23(11-8-22)30(35)32-16-15-21-9-13-27(36-4)28(17-21)37-5/h7-14,17-18H,6,15-16,19-20H2,1-5H3,(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,4,5,38,36,2,19,23,30,20,22,7,31,8,28,27,34,11,17,15,29,18,21,6,10,9,32,33,13,24,3,26,12,14,25,37,35,16/E:(2,3)(7,8)(10,11)/rA:38nCCCCCCCCCCCNCOCOCCCCCCCCONCCCCCCCCOCOC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s27;s28;s29;d30;s31;d32;d29s33;s33;s35;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H36N2O5
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:12.3542
Area:790.538
Solvation:-7.40922
Coulombic:-63.4241
Bond Count [?]
All:41
Single:30
Double:11
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:516.628
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.73
LogP (Chemaxon):4.82

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Descriptor Annotations

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