(2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid

C31H42N9O10S2+ — CID 166746241

About (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid

(2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid (PubChem CID 166746241) has the molecular formula C31H42N9O10S2+ and a molecular weight of 764.86 g/mol. Its IUPAC name is (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid
• PubChem CID: 166746241
• Molecular Formula: C31H42N9O10S2+
• Molecular Weight: 764.86 g/mol
• Exact Mass: 764.25
• IUPAC Name: (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid
• SMILES: CC1(C)C(NC(=O)C(=NO[C@@H](CCCOc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C31H41N9O10S2/c1-31(2)26(28(42)40(31)50-52(45,46)47)36-27(41)25(23-18-51-30(33)35-23)37-49-24(29(43)44)5-3-12-48-22-8-6-20(7-9-22)21-16-38(11-4-10-32)39(17-21)15-19-13-34-14-19/h6-9,16-19,24,26,34H,3-5,10-15,32H2,1-2H3,(H4-,33,35,36,41,43,44,45,46,47)/p+1/t24-,26?/m0/s1
• InChIKey: YOIIKHNBBVRKBC-QSAPEBAKSA-O
• XLogP: -0.08
• TPSA: 266.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.86
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid?

The IUPAC name of (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid (CID 166746241) is (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid.

What is the SMILES notation for (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid?

The canonical SMILES for (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid is CC1(C)C(NC(=O)C(=NO[C@@H](CCCOc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid?

The InChIKey is YOIIKHNBBVRKBC-QSAPEBAKSA-O. The full InChI is InChI=1S/C31H41N9O10S2/c1-31(2)26(28(42)40(31)50-52(45,46)47)36-27(41)25(23-18-51-30(33)35-23)37-49-24(29(43)44)5-3-12-48-22-8-6-20(7-9-22)21-16-38(11-4-10-32)39(17-21)15-19-13-34-14-19/h6-9,16-19,24,26,34H,3-5,10-15,32H2,1-2H3,(H4-,33,35,36,41,43,44,45,46,47)/p+1/t24-,26?/m0/s1.

What are the key properties of (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid?

(2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid has a molecular weight of 764.86 g/mol, XLogP of -0.08, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypentanoic acid is sourced from PubChem (CID 166746241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).