2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

C27H33N9O8S — CID 118393446

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (PubChem CID 118393446) has the molecular formula C27H33N9O8S and a molecular weight of 643.68 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• PubChem CID: 118393446
• Molecular Formula: C27H33N9O8S
• Molecular Weight: 643.68 g/mol
• Exact Mass: 643.22
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• SMILES: N/C(=N\C1CCNCC1)c1ccc(OCC(O/N=C(\C(=O)N[C@H]2C3N[C@]2(CN2CCOC2=O)O3)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C27H33N9O8S/c28-21(31-15-5-7-30-8-6-15)14-1-3-16(4-2-14)42-11-18(24(38)39)44-35-19(17-12-45-25(29)32-17)22(37)33-20-23-34-27(20,43-23)13-36-9-10-41-26(36)40/h1-4,12,15,18,20,23,30,34H,5-11,13H2,(H2,28,31)(H2,29,32)(H,33,37)(H,38,39)/b35-19-/t18?,20-,23?,27+/m0/s1
• InChIKey: KKPFKTJBNZPINF-UCDSMDAESA-N
• XLogP: -0.97
• TPSA: 237.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.68
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (CID 118393446) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is N/C(=N\C1CCNCC1)c1ccc(OCC(O/N=C(\C(=O)N[C@H]2C3N[C@]2(CN2CCOC2=O)O3)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The InChIKey is KKPFKTJBNZPINF-UCDSMDAESA-N. The full InChI is InChI=1S/C27H33N9O8S/c28-21(31-15-5-7-30-8-6-15)14-1-3-16(4-2-14)42-11-18(24(38)39)44-35-19(17-12-45-25(29)32-17)22(37)33-20-23-34-27(20,43-23)13-36-9-10-41-26(36)40/h1-4,12,15,18,20,23,30,34H,5-11,13H2,(H2,28,31)(H2,29,32)(H,33,37)(H,38,39)/b35-19-/t18?,20-,23?,27+/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid has a molecular weight of 643.68 g/mol, XLogP of -0.97, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is sourced from PubChem (CID 118393446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).