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1381861-94-4 | 4,7,10-Trioxa-13-azaoctadecanoic acid, 18-[(3aR,4R,6aS)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-14-oxo-, hydrazide, rel-
CAS No: 1381861-94-4 Catalog No: AG001858 MDL No:
Product Description
Catalog Number:
AG001858
Chemical Name:
4,7,10-Trioxa-13-azaoctadecanoic acid, 18-[(3aR,4R,6aS)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-14-oxo-, hydrazide, rel-
CAS Number:
1381861-94-4
Molecular Formula:
C19H35N5O6S
Molecular Weight:
461.5761
IUPAC Name:
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethyl]pentanamide
InChI:
InChI=1S/C19H35N5O6S/c20-24-17(26)5-7-28-9-11-30-12-10-29-8-6-21-16(25)4-2-1-3-15-18-14(13-31-15)22-19(27)23-18/h14-15,18H,1-13,20H2,(H,21,25)(H,24,26)(H2,22,23,27)/t14-,15-,18-/m0/s1
InChI Key:
DLMSZDYSRRYIJV-MPGHIAIKSA-N
SMILES:
NNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1NC(=O)N2
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
461.231g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
461.578g/mol
Monoisotopic Mass:
461.231g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
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