Chemical ID: 6024290

CCC(c1ccccc1)C(=O)N(CC=C)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3c(ccs3)C
Chemical ID:
6024290
Name [?]:
N-allyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-phenyl-butanamide
SMILES [?]:
CCC(c1ccccc1)C(=O)N(CC=C)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3c(ccs3)C
InChi [?]:
InChI=1/C31H38N2O4S/c1-6-17-33(31(35)26(7-2)25-11-9-8-10-12-25)22-30(34)32(21-29-23(3)16-19-38-29)18-15-24-13-14-27(36-4)28(20-24)37-5/h6,8-14,16,19-20,26H,1,7,15,17-18,21-22H2,2-5H3
InChi Info:
AuxInfo=1/0/N:15,1,38,31,29,14,2,7,6,8,5,9,23,24,21,35,13,20,36,27,32,16,34,22,4,3,25,26,33,17,10,19,12,18,11,30,28,37/E:(9,10)(11,12)/rA:38cCCCCCCCCCCONCCCCCONCCCCCCCCOCOCCCCCCSC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s12;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:C31H38N2O4S
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:12.3876
Area:802.175
Solvation:-7.66676
Coulombic:-50.9691
Bond Count [?]
All:40
Single:29
Double:11
Rotors:16
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:534.711
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.44
LogP (Chemaxon):5.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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