tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C42H59N9O11S — CID 89255972

About tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 89255972) has the molecular formula C42H59N9O11S and a molecular weight of 898.05 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 89255972
• Molecular Formula: C42H59N9O11S
• Molecular Weight: 898.05 g/mol
• Exact Mass: 897.41
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CCCCOc1cn(OCCCC)c(CNC(=O)c2ccc(NC[C@H]3NC(=O)[C@H]3NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)nc2)cc1=O
• InChI: InChI=1S/C42H59N9O11S/c1-11-13-17-58-30-23-51(59-18-14-12-2)26(19-29(30)52)21-45-34(53)25-15-16-31(43-20-25)44-22-27-32(35(54)46-27)48-36(55)33(50-62-42(9,10)37(56)60-40(3,4)5)28-24-63-38(47-28)49-39(57)61-41(6,7)8/h15-16,19-20,23-24,27,32H,11-14,17-18,21-22H2,1-10H3,(H,43,44)(H,45,53)(H,46,54)(H,48,55)(H,47,49,57)/b50-33-/t27-,32+/m1/s1
• InChIKey: XCBKQHGPCYCCJJ-WAGYLHTESA-N
• XLogP: 4.32
• TPSA: 251.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.05
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 89255972) is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CCCCOc1cn(OCCCC)c(CNC(=O)c2ccc(NC[C@H]3NC(=O)[C@H]3NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)nc2)cc1=O.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is XCBKQHGPCYCCJJ-WAGYLHTESA-N. The full InChI is InChI=1S/C42H59N9O11S/c1-11-13-17-58-30-23-51(59-18-14-12-2)26(19-29(30)52)21-45-34(53)25-15-16-31(43-20-25)44-22-27-32(35(54)46-27)48-36(55)33(50-62-42(9,10)37(56)60-40(3,4)5)28-24-63-38(47-28)49-39(57)61-41(6,7)8/h15-16,19-20,23-24,27,32H,11-14,17-18,21-22H2,1-10H3,(H,43,44)(H,45,53)(H,46,54)(H,48,55)(H,47,49,57)/b50-33-/t27-,32+/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 898.05 g/mol, XLogP of 4.32, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[5-[(1,5-dibutoxy-4-oxo-2-pyridinyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 89255972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).