(2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid

C24H27N9O10S2 — CID 130419269

About (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid

(2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid (PubChem CID 130419269) has the molecular formula C24H27N9O10S2 and a molecular weight of 665.67 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid
• PubChem CID: 130419269
• Molecular Formula: C24H27N9O10S2
• Molecular Weight: 665.67 g/mol
• Exact Mass: 665.13
• IUPAC Name: (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc3nc(NC4CNC4)ccc3c2)C(=O)O)c2nsc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C24H27N9O10S2/c1-24(2)18(21(35)33(24)43-45(38,39)40)29-20(34)17(19-30-23(25)44-32-19)31-42-15(22(36)37)10-41-13-4-5-14-11(7-13)3-6-16(28-14)27-12-8-26-9-12/h3-7,12,15,18,26H,8-10H2,1-2H3,(H,27,28)(H,29,34)(H,36,37)(H2,25,30,32)(H,38,39,40)/b31-17-/t15-,18+/m0/s1
• InChIKey: YXPGCIMCTFWPKF-FXVJKJHRSA-N
• XLogP: -0.85
• TPSA: 269.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.67
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	6
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 (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid (CID 130419269) is (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc3nc(NC4CNC4)ccc3c2)C(=O)O)c2nsc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid?

The InChIKey is YXPGCIMCTFWPKF-FXVJKJHRSA-N. The full InChI is InChI=1S/C24H27N9O10S2/c1-24(2)18(21(35)33(24)43-45(38,39)40)29-20(34)17(19-30-23(25)44-32-19)31-42-15(22(36)37)10-41-13-4-5-14-11(7-13)3-6-16(28-14)27-12-8-26-9-12/h3-7,12,15,18,26H,8-10H2,1-2H3,(H,27,28)(H,29,34)(H,36,37)(H2,25,30,32)(H,38,39,40)/b31-17-/t15-,18+/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid?

(2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid has a molecular weight of 665.67 g/mol, XLogP of -0.85, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylamino)quinolin-6-yl]oxypropanoic acid is sourced from PubChem (CID 130419269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).