(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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid

C23H29N9O10S2 — CID 166063849

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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid (PubChem CID 166063849) has the molecular formula C23H29N9O10S2 and a molecular weight of 655.67 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
• PubChem CID: 166063849
• Molecular Formula: C23H29N9O10S2
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.15
• 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(/C(N)=N/[C@@H]3CCNC3)cc2)C(=O)O)c2nsc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C23H29N9O10S2/c1-23(2)16(20(34)32(23)42-44(37,38)39)28-19(33)15(18-29-22(25)43-31-18)30-41-14(21(35)36)10-40-13-5-3-11(4-6-13)17(24)27-12-7-8-26-9-12/h3-6,12,14,16,26H,7-10H2,1-2H3,(H2,24,27)(H,28,33)(H,35,36)(H2,25,29,31)(H,37,38,39)/b30-15-/t12-,14+,16-/m1/s1
• InChIKey: ZAUISGKKMPMNSH-BUTABRNXSA-N
• XLogP: -1.72
• TPSA: 283.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid (CID 166063849) 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(/C(N)=N/[C@@H]3CCNC3)cc2)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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid?

The InChIKey is ZAUISGKKMPMNSH-BUTABRNXSA-N. The full InChI is InChI=1S/C23H29N9O10S2/c1-23(2)16(20(34)32(23)42-44(37,38)39)28-19(33)15(18-29-22(25)43-31-18)30-41-14(21(35)36)10-40-13-5-3-11(4-6-13)17(24)27-12-7-8-26-9-12/h3-6,12,14,16,26H,7-10H2,1-2H3,(H2,24,27)(H,28,33)(H,35,36)(H2,25,29,31)(H,37,38,39)/b30-15-/t12-,14+,16-/m1/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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid has a molecular weight of 655.67 g/mol, XLogP of -1.72, 13 rotatable bonds, 6 hydrogen bond donors, and 15 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-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid is sourced from PubChem (CID 166063849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).