(2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

C58H74N18O16S3+2 — CID 135384668

About (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 135384668) has the molecular formula C58H74N18O16S3+2 and a molecular weight of 1375.54 g/mol. Its IUPAC name is (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 135384668
• Molecular Formula: C58H74N18O16S3+2
• Molecular Weight: 1375.54 g/mol
• Exact Mass: 1374.47
• IUPAC Name: (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)ON1C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C1(C)C
• InChI: InChI=1S/C58H72N18O16S3/c1-57(2)47(67-49(77)45(41-31-93-55(61)65-41)69-89-43(53(81)82)29-87-39-11-7-35(8-12-39)37-25-71(17-5-15-59)73(27-37)23-33-19-63-20-33)51(79)75(57)91-95(85,86)92-76-52(80)48(58(76,3)4)68-50(78)46(42-32-94-56(62)66-42)70-90-44(54(83)84)30-88-40-13-9-36(10-14-40)38-26-72(18-6-16-60)74(28-38)24-34-21-64-22-34/h7-14,25-28,31-34,43-44,47-48,63-64H,5-6,15-24,29-30,59-60H2,1-4H3,(H6-2,61,62,65,66,67,68,77,78,81,82,83,84)/p+2/b69-45-,70-46-/t43-,44-,47+,48+/m0/s1
• InChIKey: PIILFBRHCTUKAZ-FNLNTABXSA-P
• XLogP: -1.06
• TPSA: 459.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.54
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (CID 135384668) is (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)ON1C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C1(C)C.

What is the InChIKey of (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is PIILFBRHCTUKAZ-FNLNTABXSA-P. The full InChI is InChI=1S/C58H72N18O16S3/c1-57(2)47(67-49(77)45(41-31-93-55(61)65-41)69-89-43(53(81)82)29-87-39-11-7-35(8-12-39)37-25-71(17-5-15-59)73(27-37)23-33-19-63-20-33)51(79)75(57)91-95(85,86)92-76-52(80)48(58(76,3)4)68-50(78)46(42-32-94-56(62)66-42)70-90-44(54(83)84)30-88-40-13-9-36(10-14-40)38-26-72(18-6-16-60)74(28-38)24-34-21-64-22-34/h7-14,25-28,31-34,43-44,47-48,63-64H,5-6,15-24,29-30,59-60H2,1-4H3,(H6-2,61,62,65,66,67,68,77,78,81,82,83,84)/p+2/b69-45-,70-46-/t43-,44-,47+,48+/m0/s1.

What are the key properties of (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 1375.54 g/mol, XLogP of -1.06, 34 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 135384668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).