tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C46H60N8O10S4 — CID 102373927

About tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102373927) has the molecular formula C46H60N8O10S4 and a molecular weight of 1013.30 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 102373927
• Molecular Formula: C46H60N8O10S4
• Molecular Weight: 1013.30 g/mol
• Exact Mass: 1012.33
• IUPAC Name: tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCOC(=O)c1csc(C2=N[C@H](c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)[C@@](/N=C/c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)(c3nc(C(=O)OCC)cs3)CC2)n1
• InChI: InChI=1S/C46H60N8O10S4/c1-15-59-37(55)29-22-66-34(51-29)27-17-18-46(39-52-30(23-68-39)38(56)60-16-2,47-19-26-20-65-35(48-26)31-24(3)61-44(11,12)53(31)40(57)63-42(5,6)7)33(49-27)28-21-67-36(50-28)32-25(4)62-45(13,14)54(32)41(58)64-43(8,9)10/h19-25,31-33H,15-18H2,1-14H3/b47-19+/t24-,25-,31+,32+,33-,46-/m1/s1
• InChIKey: PQKGODJCJPMPDH-LILMUIQXSA-N
• XLogP: 10.07
• TPSA: 206.42 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.30
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 102373927) is tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)c1csc(C2=N[C@H](c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)[C@@](/N=C/c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)(c3nc(C(=O)OCC)cs3)CC2)n1.

What is the InChIKey of tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is PQKGODJCJPMPDH-LILMUIQXSA-N. The full InChI is InChI=1S/C46H60N8O10S4/c1-15-59-37(55)29-22-66-34(51-29)27-17-18-46(39-52-30(23-68-39)38(56)60-16-2,47-19-26-20-65-35(48-26)31-24(3)61-44(11,12)53(31)40(57)63-42(5,6)7)33(49-27)28-21-67-36(50-28)32-25(4)62-45(13,14)54(32)41(58)64-43(8,9)10/h19-25,31-33H,15-18H2,1-14H3/b47-19+/t24-,25-,31+,32+,33-,46-/m1/s1.

What are the key properties of tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 1013.30 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[4-[[(2R,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-3-yl]iminomethyl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102373927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).