benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate

C42H47N7O11S — CID 172935716

About benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate

benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate (PubChem CID 172935716) has the molecular formula C42H47N7O11S and a molecular weight of 857.94 g/mol. Its IUPAC name is benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate
• PubChem CID: 172935716
• Molecular Formula: C42H47N7O11S
• Molecular Weight: 857.94 g/mol
• Exact Mass: 857.31
• IUPAC Name: benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OCc3ccccc3)CCOCC2)C(=O)C[C@@H]2C(=O)N[C@@H]2CNC(=O)NCc2cc(=O)c(OCc3ccccc3)c[nH]2)cs1
• InChI: InChI=1S/C42H47N7O11S/c1-41(2,3)59-40(55)48-39-47-31(25-61-39)35(49-60-42(14-16-56-17-15-42)37(53)58-24-27-12-8-5-9-13-27)33(51)19-29-30(46-36(29)52)21-45-38(54)44-20-28-18-32(50)34(22-43-28)57-23-26-10-6-4-7-11-26/h4-13,18,22,25,29-30H,14-17,19-21,23-24H2,1-3H3,(H,43,50)(H,46,52)(H2,44,45,54)(H,47,48,55)/b49-35-/t29-,30+/m0/s1
• InChIKey: VUWNFHLCSIEYAW-JTOBICNFSA-N
• XLogP: 4.34
• TPSA: 237.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.94
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate?

The IUPAC name of benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate (CID 172935716) is benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate.

What is the SMILES notation for benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate?

The canonical SMILES for benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OCc3ccccc3)CCOCC2)C(=O)C[C@@H]2C(=O)N[C@@H]2CNC(=O)NCc2cc(=O)c(OCc3ccccc3)c[nH]2)cs1.

What is the InChIKey of benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate?

The InChIKey is VUWNFHLCSIEYAW-JTOBICNFSA-N. The full InChI is InChI=1S/C42H47N7O11S/c1-41(2,3)59-40(55)48-39-47-31(25-61-39)35(49-60-42(14-16-56-17-15-42)37(53)58-24-27-12-8-5-9-13-27)33(51)19-29-30(46-36(29)52)21-45-38(54)44-20-28-18-32(50)34(22-43-28)57-23-26-10-6-4-7-11-26/h4-13,18,22,25,29-30H,14-17,19-21,23-24H2,1-3H3,(H,43,50)(H,46,52)(H2,44,45,54)(H,47,48,55)/b49-35-/t29-,30+/m0/s1.

What are the key properties of benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate?

benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate has a molecular weight of 857.94 g/mol, XLogP of 4.34, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-3-[(3S,4S)-2-oxo-4-[[(4-oxo-5-phenylmethoxy-1H-pyridin-2-yl)methylcarbamoylamino]methyl]azetidin-3-yl]propylidene]amino]oxyoxane-4-carboxylate is sourced from PubChem (CID 172935716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).