[(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)

C82H116N24O24S6 — CID 172963490

About [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)

[(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate) (PubChem CID 172963490) has the molecular formula C82H116N24O24S6 and a molecular weight of 2014.38 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate).

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)
• PubChem CID: 172963490
• Molecular Formula: C82H116N24O24S6
• Molecular Weight: 2014.38 g/mol
• Exact Mass: 2012.69
• IUPAC Name: [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc3c(c2)CCN(/C(N)=N/CCCN)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.CN(C)CCC/N=C(\N)N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)ccc2C1.CN(C)CCC/N=C(\N)N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)ccc2C1
• InChI: InChI=1S/2C28H40N8O8S2.C26H36N8O8S2/c2*1-28(2)21(25(38)36(28)44-46(39,40)41)15-23(37)24(22-17-45-27(30)32-22)33-43-13-12-42-20-7-6-19-16-35(11-8-18(19)14-20)26(29)31-9-5-10-34(3)4;1-26(2)19(23(36)34(26)42-44(37,38)39)13-21(35)22(20-15-43-25(29)31-20)32-41-11-10-40-18-5-4-17-14-33(9-6-16(17)12-18)24(28)30-8-3-7-27/h2*6-7,14,17,21H,5,8-13,15-16H2,1-4H3,(H2,29,31)(H2,30,32)(H,39,40,41);4-5,12,15,19H,3,6-11,13-14,27H2,1-2H3,(H2,28,30)(H2,29,31)(H,37,38,39)/b2*33-24-;32-22-/t2*21-;19-/m111/s1
• InChIKey: XTNLEJRKDVXEBA-GZCALVSVSA-N
• XLogP: 2.64
• TPSA: 669.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 44
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.38
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)?

The IUPAC name of [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate) (CID 172963490) is [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate).

What is the SMILES notation for [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)?

The canonical SMILES for [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate) is CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc3c(c2)CCN(/C(N)=N/CCCN)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.CN(C)CCC/N=C(\N)N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)ccc2C1.CN(C)CCC/N=C(\N)N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)ccc2C1.

What is the InChIKey of [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)?

The InChIKey is XTNLEJRKDVXEBA-GZCALVSVSA-N. The full InChI is InChI=1S/2C28H40N8O8S2.C26H36N8O8S2/c2*1-28(2)21(25(38)36(28)44-46(39,40)41)15-23(37)24(22-17-45-27(30)32-22)33-43-13-12-42-20-7-6-19-16-35(11-8-18(19)14-20)26(29)31-9-5-10-34(3)4;1-26(2)19(23(36)34(26)42-44(37,38)39)13-21(35)22(20-15-43-25(29)31-20)32-41-11-10-40-18-5-4-17-14-33(9-6-16(17)12-18)24(28)30-8-3-7-27/h2*6-7,14,17,21H,5,8-13,15-16H2,1-4H3,(H2,29,31)(H2,30,32)(H,39,40,41);4-5,12,15,19H,3,6-11,13-14,27H2,1-2H3,(H2,28,30)(H2,29,31)(H,37,38,39)/b2*33-24-;32-22-/t2*21-;19-/m111/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)?

[(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate) has a molecular weight of 2014.38 g/mol, XLogP of 2.64, 44 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate) is sourced from PubChem (CID 172963490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).