tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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

C39H56N8O10S2 — CID 88534029

About tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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 88534029) has the molecular formula C39H56N8O10S2 and a molecular weight of 861.06 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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: 88534029
• Molecular Formula: C39H56N8O10S2
• Molecular Weight: 861.06 g/mol
• Exact Mass: 860.36
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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(-c2nc(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)cs2)cc1OCCCC
• InChI: InChI=1S/C39H56N8O10S2/c1-11-13-15-53-26-17-22(40-19-27(26)54-16-14-12-2)33-43-25(21-58-33)30(48)41-18-23-28(31(49)42-23)45-32(50)29(47-57-39(9,10)34(51)55-37(3,4)5)24-20-59-35(44-24)46-36(52)56-38(6,7)8/h17,19,21,23-24,28H,11-16,18,20H2,1-10H3,(H,41,48)(H,42,49)(H,45,50)(H,44,46,52)/b47-29-/t23-,24?,28+/m1/s1
• InChIKey: VMRSNJZVUJTCAJ-YLFHRPCKSA-N
• XLogP: 4.76
• TPSA: 230.12 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	861.06
LogP ≤ 5	4.76
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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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 88534029) is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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(-c2nc(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)cs2)cc1OCCCC.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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 VMRSNJZVUJTCAJ-YLFHRPCKSA-N. The full InChI is InChI=1S/C39H56N8O10S2/c1-11-13-15-53-26-17-22(40-19-27(26)54-16-14-12-2)33-43-25(21-58-33)30(48)41-18-23-28(31(49)42-23)45-32(50)29(47-57-39(9,10)34(51)55-37(3,4)5)24-20-59-35(44-24)46-36(52)56-38(6,7)8/h17,19,21,23-24,28H,11-16,18,20H2,1-10H3,(H,41,48)(H,42,49)(H,45,50)(H,44,46,52)/b47-29-/t23-,24?,28+/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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 861.06 g/mol, XLogP of 4.76, 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-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-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 88534029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).