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Chemical ID: 6008519
Chemical ID:
6008519
Name [?]:
3-(diethylcarbamoylmethyl)-N,N-bis[3-(diethylcarbamoylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-9-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILES [?]:
CCN(CC)C(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)Nc3ccc(cc3)C(C)C)c4ccccc4
InChi [?]:
InChI=1/C29H39N5O3/c1-5-31(6-2)26(35)20-33-21-34(25-10-8-7-9-11-25)29(27(33)36)16-18-32(19-17-29)28(37)30-24-14-12-23(13-15-24)22(3)4/h7-15,22H,5-6,16-21H2,1-4H3,(H,30,37)
InChi Info:
AuxInfo=1/1/N:1,5,30,31,2,4,35,34,36,33,37,25,27,24,28,15,19,16,18,8,10,29,26,23,32,6,13,20,12,22,3,17,9,11,7,14,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:37cCCNCCCOCNCNCCOCCNCCCONCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s11;s9s12;d13;s12;s15;s16;s17;s12s18;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;s29;s11;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H39N5O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4006 |
Area: | 757.11 |
Solvation: | -4.52712 |
Coulombic: | -72.0645 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 505.652 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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