(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid

C25H27N11O9S2 — CID 172941469

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid (PubChem CID 172941469) has the molecular formula C25H27N11O9S2 and a molecular weight of 689.69 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
• PubChem CID: 172941469
• Molecular Formula: C25H27N11O9S2
• Molecular Weight: 689.69 g/mol
• Exact Mass: 689.14
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
• SMILES: N/C(=N\C1CNC1)c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@]23CC3n2cncn2)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C25H27N11O9S2/c26-20(31-13-6-28-7-13)12-1-3-14(4-2-12)44-8-16(23(39)40)45-34-18(15-9-46-24(27)32-15)21(37)33-19-22(38)36(47(41,42)43)25(19)5-17(25)35-11-29-10-30-35/h1-4,9-11,13,16-17,19,28H,5-8H2,(H2,26,31)(H2,27,32)(H,33,37)(H,39,40)(H,41,42,43)/b34-18-/t16-,17?,19+,25-/m0/s1
• InChIKey: BXONZRKTYFRRDT-XKVFPMJXSA-N
• XLogP: -2.24
• TPSA: 291.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.69
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid (CID 172941469) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid is N/C(=N\C1CNC1)c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@]23CC3n2cncn2)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The InChIKey is BXONZRKTYFRRDT-XKVFPMJXSA-N. The full InChI is InChI=1S/C25H27N11O9S2/c26-20(31-13-6-28-7-13)12-1-3-14(4-2-12)44-8-16(23(39)40)45-34-18(15-9-46-24(27)32-15)21(37)33-19-22(38)36(47(41,42)43)25(19)5-17(25)35-11-29-10-30-35/h1-4,9-11,13,16-17,19,28H,5-8H2,(H2,26,31)(H2,27,32)(H,33,37)(H,39,40)(H,41,42,43)/b34-18-/t16-,17?,19+,25-/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid has a molecular weight of 689.69 g/mol, XLogP of -2.24, 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-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid is sourced from PubChem (CID 172941469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).