(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid

C29H35ClN7O10S2+ — CID 172951294

About (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid

(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (PubChem CID 172951294) has the molecular formula C29H35ClN7O10S2+ and a molecular weight of 741.22 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• PubChem CID: 172951294
• Molecular Formula: C29H35ClN7O10S2+
• Molecular Weight: 741.22 g/mol
• Exact Mass: 740.16
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• SMILES: COS(=O)(=O)ON1C(=O)[C@@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(NCC4CNC4)[n+](C)ccc3c2)C(=O)O)c2nc(N)sc2Cl)C1(C)C
• InChI: InChI=1S/C29H34ClN7O10S2/c1-29(2)19(26(39)37(29)47-49(42,43)44-4)10-20(38)22(23-24(30)48-28(31)34-23)35-46-21(27(40)41)14-45-17-5-6-18-16(9-17)7-8-36(3)25(18)33-13-15-11-32-12-15/h5-9,15,19,21,32H,10-14H2,1-4H3,(H3,31,34,40,41)/p+1/b35-22+/t19-,21+/m1/s1
• InChIKey: CBROPUCAFHDFBM-RVEZDQHVSA-O
• XLogP: 1.26
• TPSA: 224.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.22
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (CID 172951294) is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is COS(=O)(=O)ON1C(=O)[C@@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(NCC4CNC4)[n+](C)ccc3c2)C(=O)O)c2nc(N)sc2Cl)C1(C)C.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The InChIKey is CBROPUCAFHDFBM-RVEZDQHVSA-O. The full InChI is InChI=1S/C29H34ClN7O10S2/c1-29(2)19(26(39)37(29)47-49(42,43)44-4)10-20(38)22(23-24(30)48-28(31)34-23)35-46-21(27(40)41)14-45-17-5-6-18-16(9-17)7-8-36(3)25(18)33-13-15-11-32-12-15/h5-9,15,19,21,32H,10-14H2,1-4H3,(H3,31,34,40,41)/p+1/b35-22+/t19-,21+/m1/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid has a molecular weight of 741.22 g/mol, XLogP of 1.26, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-1-methoxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is sourced from PubChem (CID 172951294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).