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

C37H47N7O11S3 — CID 11274481

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

tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 11274481) has the molecular formula C37H47N7O11S3 and a molecular weight of 862.02 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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11274481
• Molecular Formula: C37H47N7O11S3
• Molecular Weight: 862.02 g/mol
• Exact Mass: 861.25
• IUPAC Name: tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate
• SMILES: CCOC(=O)c1csc(C2=N[C@H](c3csc([C@@H]4[C@@H](C)OC(=O)N4C(=O)OC(C)(C)C)n3)[C@@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(c3nc(C(=O)OCC)cs3)CC2)n1
• InChI: InChI=1S/C37H47N7O11S3/c1-11-51-29(46)22-16-56-27(41-22)20-13-14-37(31-42-23(17-58-31)30(47)52-12-2,43-26(45)18(3)38-32(48)54-35(5,6)7)25(39-20)21-15-57-28(40-21)24-19(4)53-33(49)44(24)34(50)55-36(8,9)10/h15-19,24-25H,11-14H2,1-10H3,(H,38,48)(H,43,45)/t18-,19+,24-,25+,37+/m0/s1
• InChIKey: ZGZWYHPZNQEZAL-DSGKYHCSSA-N
• XLogP: 6.48
• TPSA: 226.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.02
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate (CID 11274481) is tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate is CCOC(=O)c1csc(C2=N[C@H](c3csc([C@@H]4[C@@H](C)OC(=O)N4C(=O)OC(C)(C)C)n3)[C@@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate?

The InChIKey is ZGZWYHPZNQEZAL-DSGKYHCSSA-N. The full InChI is InChI=1S/C37H47N7O11S3/c1-11-51-29(46)22-16-56-27(41-22)20-13-14-37(31-42-23(17-58-31)30(47)52-12-2,43-26(45)18(3)38-32(48)54-35(5,6)7)25(39-20)21-15-57-28(40-21)24-19(4)53-33(49)44(24)34(50)55-36(8,9)10/h15-19,24-25H,11-14H2,1-10H3,(H,38,48)(H,43,45)/t18-,19+,24-,25+,37+/m0/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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[4-[(2S,3R)-3,6-bis(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 862.02 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 18 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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11274481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).