3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

C23H28N8O10S3 — CID 145366367

About 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 145366367) has the molecular formula C23H28N8O10S3 and a molecular weight of 672.72 g/mol. Its IUPAC name is 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 145366367
• Molecular Formula: C23H28N8O10S3
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.11
• IUPAC Name: 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: CC1(C)C(NC(=O)/C(=N\OC(COc2ccc3nc(SCCCN)[nH]c3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C23H28N8O10S3/c1-23(2)17(19(33)31(23)41-44(36,37)38)29-18(32)16(14-10-43-21(25)26-14)30-40-15(20(34)35)9-39-11-4-5-12-13(8-11)28-22(27-12)42-7-3-6-24/h4-5,8,10,15,17H,3,6-7,9,24H2,1-2H3,(H2,25,26)(H,27,28)(H,29,32)(H,34,35)(H,36,37,38)/b30-16-
• InChIKey: NKUXMCOTBJSJHW-UHBFCERESA-N
• XLogP: 0.14
• TPSA: 274.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	0.14
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 145366367) is 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is CC1(C)C(NC(=O)/C(=N\OC(COc2ccc3nc(SCCCN)[nH]c3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is NKUXMCOTBJSJHW-UHBFCERESA-N. The full InChI is InChI=1S/C23H28N8O10S3/c1-23(2)17(19(33)31(23)41-44(36,37)38)29-18(32)16(14-10-43-21(25)26-14)30-40-15(20(34)35)9-39-11-4-5-12-13(8-11)28-22(27-12)42-7-3-6-24/h4-5,8,10,15,17H,3,6-7,9,24H2,1-2H3,(H2,25,26)(H,27,28)(H,29,32)(H,34,35)(H,36,37,38)/b30-16-.

What are the key properties of 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 672.72 g/mol, XLogP of 0.14, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-aminopropylsulfanyl)-3H-benzimidazol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 145366367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).