Chemical ID: 6045738

C1C2C(C(S1)CCCCC(=O)NCCCCCCNC(=O)CI)NC(=O)N2
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

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