Chemical ID: 6010868

CCC(C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)C=Cc3ccccc3)c4ccccc4
Chemical ID:
6010868
Name [?]:
N-(2-methylbutyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]dec-3-yl]-acetamide
SMILES [?]:
CCC(C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)C=Cc3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C29H36N4O3/c1-3-23(2)20-30-26(34)21-32-22-33(25-12-8-5-9-13-25)29(28(32)36)16-18-31(19-17-29)27(35)15-14-24-10-6-4-7-11-24/h4-15,23H,3,16-22H2,1-2H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,4,2,28,34,27,29,33,35,26,30,32,36,24,23,16,20,17,19,5,9,11,3,25,31,7,21,14,13,6,18,10,12,8,22,15/E:(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:36cCCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;s10s13;d14;s13;s16;s17;s18;s13s19;s18;d21;s21;w23;s24;s25;d26;s27;d28;d25s29;s12;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36N4O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:2
ZAP Information [?]
Total:13.5118
Area:738.702
Solvation:-4.9558
Coulombic:-64.1756
Bond Count [?]
All:39
Single:29
Double:10
Rotors:10
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:488.621
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.22
LogP (Chemaxon):3.79

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Experimental Annotations

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Descriptor Annotations

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