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Chemical ID: 3968719
Chemical ID:
3968719
Name [?]:
N-[1-(2-carbamoylpyrrolidin-1-yl)carbonyl-2-(1H-imidazol-4-yl)ethyl]-1-methyl-2,6-dioxo-hexahydropyrimidine-4-carboxamide
SMILES [?]:
CN1C(=O)CC(NC1=O)C(=O)NC(Cc2c[nH]cn2)C(=O)N3CCCC3C(=O)N
InChi [?]:
InChI=1/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,14,5,16,18,15,6,13,26,3,27,10,20,8,29,17,19,12,7,2,22,4,28,11,21,9/rA:29cCNCOCCNCOCONCCCCNCNCONCCCCCON/rB:s1;s2;d3;s3;s5;s6;s2s7;d8;s6;d10;s10;s12;s13;s14;d15;s16;s17;s15d18;s13;d20;s20;s22;s23;s24;s22s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N7O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.75307 |
Area: | 583.648 |
Solvation: | -6.83813 |
Coulombic: | -111.593 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 405.409 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 10 |
XLogP: | -2.93 |
LogP (Chemaxon): | -3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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