(2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C32H40N7O11S2+ — CID 172944700

About (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

(2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 172944700) has the molecular formula C32H40N7O11S2+ and a molecular weight of 762.84 g/mol. Its IUPAC name is (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• PubChem CID: 172944700
• Molecular Formula: C32H40N7O11S2+
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.22
• IUPAC Name: (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• SMILES: CC[C@H](O)CCc1ncc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)c[n+]1C
• InChI: InChI=1S/C32H39N7O11S2/c1-6-20(40)9-12-24-34-14-19(15-38(24)5)17-7-10-22-18(13-17)8-11-23(48-22)32(4,29(43)44)49-37-25(21-16-51-30(33)35-21)27(41)36-26-28(42)39(31(26,2)3)50-52(45,46)47/h7,10,13-16,20,23,26,40H,6,8-9,11-12H2,1-5H3,(H4-,33,35,36,41,43,44,45,46,47)/p+1/b37-25-/t20-,23+,26+,32-/m0/s1
• InChIKey: MFBJEKZRMLQLOT-YWYOZIFVSA-O
• XLogP: 1.11
• TPSA: 257.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.84
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The IUPAC name of (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 172944700) is (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

What is the SMILES notation for (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The canonical SMILES for (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CC[C@H](O)CCc1ncc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)c[n+]1C.

What is the InChIKey of (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The InChIKey is MFBJEKZRMLQLOT-YWYOZIFVSA-O. The full InChI is InChI=1S/C32H39N7O11S2/c1-6-20(40)9-12-24-34-14-19(15-38(24)5)17-7-10-22-18(13-17)8-11-23(48-22)32(4,29(43)44)49-37-25(21-16-51-30(33)35-21)27(41)36-26-28(42)39(31(26,2)3)50-52(45,46)47/h7,10,13-16,20,23,26,40H,6,8-9,11-12H2,1-5H3,(H4-,33,35,36,41,43,44,45,46,47)/p+1/b37-25-/t20-,23+,26+,32-/m0/s1.

What are the key properties of (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

(2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 762.84 g/mol, XLogP of 1.11, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-2-[(2R)-6-[2-[(3S)-3-hydroxypentyl]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 172944700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).