(2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide

C27H38N10O6S2 — CID 129281998

About (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide

(2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide (PubChem CID 129281998) has the molecular formula C27H38N10O6S2 and a molecular weight of 662.80 g/mol. Its IUPAC name is (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide
• PubChem CID: 129281998
• Molecular Formula: C27H38N10O6S2
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.24
• IUPAC Name: (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide
• SMILES: Cn1c(-c2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(OSO)C3(C)C)c3csc(N)n3)cc2)cn(CCCN)/c1=N\CCN
• InChI: InChI=1S/C27H38N10O6S2/c1-27(2)22(24(39)37(27)43-45-40)33-23(38)21(19-16-44-25(30)32-19)34-42-14-13-41-18-7-5-17(6-8-18)20-15-36(12-4-9-28)26(35(20)3)31-11-10-29/h5-8,15-16,22,40H,4,9-14,28-29H2,1-3H3,(H2,30,32)(H,33,38)/b31-26-,34-21-
• InChIKey: QOCKMBJJYQMNFA-AKOCKODUSA-N
• XLogP: 0.70
• TPSA: 222.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

The IUPAC name of (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide (CID 129281998) is (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide.

What is the SMILES notation for (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

The canonical SMILES for (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide is Cn1c(-c2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(OSO)C3(C)C)c3csc(N)n3)cc2)cn(CCCN)/c1=N\CCN.

What is the InChIKey of (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

The InChIKey is QOCKMBJJYQMNFA-AKOCKODUSA-N. The full InChI is InChI=1S/C27H38N10O6S2/c1-27(2)22(24(39)37(27)43-45-40)33-23(38)21(19-16-44-25(30)32-19)34-42-14-13-41-18-7-5-17(6-8-18)20-15-36(12-4-9-28)26(35(20)3)31-11-10-29/h5-8,15-16,22,40H,4,9-14,28-29H2,1-3H3,(H2,30,32)(H,33,38)/b31-26-,34-21-.

What are the key properties of (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

(2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide has a molecular weight of 662.80 g/mol, XLogP of 0.70, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[4-[2-(2-aminoethylimino)-1-(3-aminopropyl)-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide is sourced from PubChem (CID 129281998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).