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Chemical ID: 4138587
Chemical ID:
4138587
Name [?]:
N-[1-carbamoyl-2-(4-methoxyphenyl)-ethyl]-1-(3,3-dimethylbutanoyl)-4-(3,3-dimethylbutanoylamino)pyrrolidine-2-carboxamide
SMILES [?]:
CC(C)(C)CC(=O)NC1CC(N(C1)C(=O)CC(C)(C)C)C(=O)NC(Cc2ccc(cc2)OC)C(=O)N
InChi [?]:
InChI=1/C27H42N4O5/c1-26(2,3)14-22(32)29-18-13-21(31(16-18)23(33)15-27(4,5)6)25(35)30-20(24(28)34)12-17-8-10-19(36-7)11-9-17/h8-11,18,20-21H,12-16H2,1-7H3,(H2,28,34)(H,29,32)(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,19,20,33,27,31,28,30,25,10,5,16,13,26,9,29,24,11,6,14,34,21,2,17,36,8,23,12,7,15,35,22,32/E:(1,2,3)(4,5,6)(8,9)(10,11)/rA:36cCCCCCCONCCCNCCOCCCCCCONCCCCCCCCOCCON/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s9s12;s12;d14;s14;s16;s17;s17;s17;s11;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s29;s32;s24;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H42N4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.1231 |
Area: | 765.61 |
Solvation: | -8.01714 |
Coulombic: | -88.4324 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 502.646 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 3.22 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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