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Chemical ID: 6024290
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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