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

C39H56N8O11S — CID 88534116

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

tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 88534116) has the molecular formula C39H56N8O11S and a molecular weight of 844.99 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 88534116
• Molecular Formula: C39H56N8O11S
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.38
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CCCCOc1cnc(-c2cc(C(=O)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)on2)cc1OCCCC
• InChI: InChI=1S/C39H56N8O11S/c1-11-13-15-53-26-17-22(40-20-28(26)54-16-14-12-2)23-18-27(57-46-23)31(48)41-19-24-29(32(49)42-24)44-33(50)30(47-58-39(9,10)34(51)55-37(3,4)5)25-21-59-35(43-25)45-36(52)56-38(6,7)8/h17-18,20,24-25,29H,11-16,19,21H2,1-10H3,(H,41,48)(H,42,49)(H,44,50)(H,43,45,52)/b47-30-/t24-,25?,29+/m1/s1
• InChIKey: FVQLTYXJFMLQOF-NJTPFHRRSA-N
• XLogP: 4.30
• TPSA: 243.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 88534116) is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-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-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CCCCOc1cnc(-c2cc(C(=O)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)on2)cc1OCCCC.

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

The InChIKey is FVQLTYXJFMLQOF-NJTPFHRRSA-N. The full InChI is InChI=1S/C39H56N8O11S/c1-11-13-15-53-26-17-22(40-20-28(26)54-16-14-12-2)23-18-27(57-46-23)31(48)41-19-24-29(32(49)42-24)44-33(50)30(47-58-39(9,10)34(51)55-37(3,4)5)25-21-59-35(43-25)45-36(52)56-38(6,7)8/h17-18,20,24-25,29H,11-16,19,21H2,1-10H3,(H,41,48)(H,42,49)(H,44,50)(H,43,45,52)/b47-30-/t24-,25?,29+/m1/s1.

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

tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 844.99 g/mol, XLogP of 4.30, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 88534116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).