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Chemical ID: 4139315
Chemical ID:
4139315
Name [?]:
N-[1-carbamoyl-2-(4-methoxyphenyl)-ethyl]-4-(isopropylcarbamoylamino)-1-(1-methylpyrrol-2-yl)carbonyl-pyrrolidine-2-carboxamide
SMILES [?]:
CC(C)NC(=O)NC1CC(N(C1)C(=O)c2cccn2C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)N
InChi [?]:
InChI=1/C25H34N6O5/c1-15(2)27-25(35)28-17-13-21(31(14-17)24(34)20-6-5-11-30(20)3)23(33)29-19(22(26)32)12-16-7-9-18(36-4)10-8-16/h5-11,15,17,19,21H,12-14H2,1-4H3,(H2,26,32)(H,29,33)(H2,27,28,35)
InChi Info:
AuxInfo=1/1/N:1,3,20,33,17,16,27,31,28,30,18,25,9,12,2,26,8,29,24,15,10,34,21,13,5,36,4,7,23,19,11,35,22,14,6,32/E:(1,2)(7,8)(9,10)/rA:36cCCCNCONCCCNCCOCCCCNCCONCCCCCCCCOCCON/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s8s11;s11;d13;s13;d15;s16;d17;s15s18;s19;s10;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s29;s32;s24;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N6O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.3329 |
Area: | 751.119 |
Solvation: | -8.44502 |
Coulombic: | -109.435 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 498.575 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 10 |
XLogP: | 0.71 |
LogP (Chemaxon): | -0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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