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5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(2-iodoacetamido)hexyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(2-iodoacetamido)hexyl]pentanamide

CAS: 93285-75-7

Formula: C18H31IN4O3S

SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCCNC(=O)CI)[C@@]1([H])NC(=O)N2

IUPAC: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[6-(2-iodoacetamido)hexyl]pentanamide

InChI: InChI=1S/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)/t13-,14+,17-/m1/s1

Composition: C (42.36%), H (6.12%), I (24.86%), N (10.98%), O (9.40%), S (6.28%)

Molar Mass: 510.44

Atom Count: 58

Heavy Atom Count: 27

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 3
Exact Mass 510.11616
Formal Charge 0
FSP3 0.83
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 4
InChIKey DNXDWMHPTVQBIP-ZQIUZPCESA-N
Lipinski's Rule of Five
Molar Refractivity 115.96
Topological Polar Surface Area 99.33
Polarizability 45.34
Ring Count 2
Rotatable Bond Count 13

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