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Chemical ID: 6045738
Chemical ID:
6045738
Name [?]:
N-[6-(2-iodoacetyl)aminohexyl]-5-(3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl)-pentanamide
SMILES [?]:
C1C2C(C(S1)CCCCC(=O)NCCCCCCNC(=O)CI)NC(=O)N2
InChi [?]:
InChI=1/C18H31IN4O3S/c19-11-16(25)21-10-6-2-1-5-9-20-15(24)8-4-3-7-14-17-13(12-27-14)22-18(26)23-17/h13-14,17H,1-12H2,(H,20,24)(H,21,25)(H2,22,23,26)
InChi Info:
AuxInfo=1/1/N:15,16,7,8,14,17,6,9,13,18,22,1,2,4,10,20,3,25,23,12,19,27,24,11,21,26,5/rA:27cCCCCSCCCCCONCCCCCCNCOCINCON/rB:s1;s2;s3;s1s4;s4;s6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;d20;s20;s22;s3;s24;d25;s2s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H31IN4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.6803 |
Area: | 720.516 |
Solvation: | -5.33261 |
Coulombic: | -75.2005 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.434 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 1.96 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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