(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid

C25H31N9O10S2 — CID 172920065

About (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid (PubChem CID 172920065) has the molecular formula C25H31N9O10S2 and a molecular weight of 681.71 g/mol. Its IUPAC name is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid
• PubChem CID: 172920065
• Molecular Formula: C25H31N9O10S2
• Molecular Weight: 681.71 g/mol
• Exact Mass: 681.16
• IUPAC Name: (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid
• SMILES: CCCCn1ccnc1Nc1ccc(OC[C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cn1
• InChI: InChI=1S/C25H31N9O10S2/c1-4-5-9-33-10-8-27-24(33)30-17-7-6-14(11-28-17)42-12-16(22(37)38)43-32-18(15-13-45-23(26)29-15)20(35)31-19-21(36)34(25(19,2)3)44-46(39,40)41/h6-8,10-11,13,16,19H,4-5,9,12H2,1-3H3,(H2,26,29)(H,31,35)(H,37,38)(H,27,28,30)(H,39,40,41)/b32-18-/t16-,19-/m1/s1
• InChIKey: XLSBROVKWCWMHY-SBZCEGSCSA-N
• XLogP: 0.95
• TPSA: 262.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid?

The IUPAC name of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid (CID 172920065) is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid.

What is the SMILES notation for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid?

The canonical SMILES for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid is CCCCn1ccnc1Nc1ccc(OC[C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cn1.

What is the InChIKey of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid?

The InChIKey is XLSBROVKWCWMHY-SBZCEGSCSA-N. The full InChI is InChI=1S/C25H31N9O10S2/c1-4-5-9-33-10-8-27-24(33)30-17-7-6-14(11-28-17)42-12-16(22(37)38)43-32-18(15-13-45-23(26)29-15)20(35)31-19-21(36)34(25(19,2)3)44-46(39,40)41/h6-8,10-11,13,16,19H,4-5,9,12H2,1-3H3,(H2,26,29)(H,31,35)(H,37,38)(H,27,28,30)(H,39,40,41)/b32-18-/t16-,19-/m1/s1.

What are the key properties of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid?

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid has a molecular weight of 681.71 g/mol, XLogP of 0.95, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[[6-[(1-butylimidazol-2-yl)amino]-3-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 172920065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).