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

C46H62N8O11S4 — CID 134939058

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

tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134939058) has the molecular formula C46H62N8O11S4 and a molecular weight of 1031.31 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 134939058
• Molecular Formula: C46H62N8O11S4
• Molecular Weight: 1031.31 g/mol
• Exact Mass: 1030.34
• IUPAC Name: tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-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@@](NC(O)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/C46H62N8O11S4/c1-15-60-37(56)28-21-66-34(50-28)25-17-18-46(39-51-29(22-69-39)38(57)61-16-2,32(47-25)26-19-67-35(48-26)30-23(3)62-44(11,12)53(30)40(58)64-42(5,6)7)52-33(55)27-20-68-36(49-27)31-24(4)63-45(13,14)54(31)41(59)65-43(8,9)10/h19-24,30-33,52,55H,15-18H2,1-14H3/t23-,24-,30+,31+,32-,33?,46-/m1/s1
• InChIKey: JNXRUHRBKZNBPZ-RGNLLOAESA-N
• XLogP: 9.23
• TPSA: 226.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.31
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 134939058) is tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-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-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-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@@](NC(O)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-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is JNXRUHRBKZNBPZ-RGNLLOAESA-N. The full InChI is InChI=1S/C46H62N8O11S4/c1-15-60-37(56)28-21-66-34(50-28)25-17-18-46(39-51-29(22-69-39)38(57)61-16-2,32(47-25)26-19-67-35(48-26)30-23(3)62-44(11,12)53(30)40(58)64-42(5,6)7)52-33(55)27-20-68-36(49-27)31-24(4)63-45(13,14)54(31)41(59)65-43(8,9)10/h19-24,30-33,52,55H,15-18H2,1-14H3/t23-,24-,30+,31+,32-,33?,46-/m1/s1.

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

tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 1031.31 g/mol, XLogP of 9.23, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[hydroxy-[2-[(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-thiazol-4-yl]methyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134939058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).