2f6z

[3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenyl]sulfamic acid

Also Known As: 2f6z|Tetrahydroisoquinoline (TIQ) deriv. 10i|{3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID|Sulfamic acid,N-[3-[3-[(3S)-3,4-dihydro-3-[(methylamino)carbonyl]-7-(sulfoamino)-2(1H)-isoquinolinyl]-3-oxopropyl]phenyl]-|UN5|Sulfamic acid, N-[3-[3-[(3S)-3,4-dihydro-3-[(methylamino)carbonyl]-7-(sulfoamino)-2(1H)-isoquinolinyl]-3-oxopropyl]phenyl]-|(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid|[3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenyl]sulfamic acid|N-[(3S)-3-(methylcarbamoyl)-2-{3-[3-(sulfoamino)phenyl]propanoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid

Molecular Formula	C20H24N4O8S2
Molecular Weight	512.1036 g/mol
LogP	0.7481
Topological Polar Surface Area	182.21 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	6
Rotatable Bonds	8
Exact Mass	512.1036
Monoisotopic Mass	512.1036
Heavy Atoms	34
Complexity	1311.6036

Chemical Identifiers

CAS Number	875662-69-4
SMILES	CNC(=O)[C@@H]1CC2=C(CN1C(=O)CCC3=CC(=CC=C3)NS(=O)(=O)O)C=C(C=C2)NS(=O)(=O)O