tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C49H56N10O12S5 — CID 162402859

About tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 162402859) has the molecular formula C49H56N10O12S5 and a molecular weight of 1137.38 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 162402859
• Molecular Formula: C49H56N10O12S5
• Molecular Weight: 1137.38 g/mol
• Exact Mass: 1136.27
• IUPAC Name: tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: C/C=C(\NC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)c1nc(C(=O)N[C@H](c2nc(C(=O)N[C@@H](CO)c3nc(-c4nc(-c5nc(C(=O)OC)cs5)ccc4-c4nc(C(=O)OC(C)(C)C)cs4)cs3)cs2)[C@@H](C)O)cs1
• InChI: InChI=1S/C49H56N10O12S5/c1-13-25(51-38(64)35-23(3)69-49(10,11)59(35)46(67)71-48(7,8)9)40-54-30(18-74-40)37(63)58-33(22(2)61)43-55-29(19-76-43)36(62)52-27(16-60)42-53-28(17-73-42)34-24(39-56-32(21-72-39)45(66)70-47(4,5)6)14-15-26(50-34)41-57-31(20-75-41)44(65)68-12/h13-15,17-23,27,33,35,60-61H,16H2,1-12H3,(H,51,64)(H,52,62)(H,58,63)/b25-13-/t22-,23-,27+,33+,35+/m1/s1
• InChIKey: UJDHSXIIBAJVSG-MQEQBRFMSA-N
• XLogP: 7.66
• TPSA: 296.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.38
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 162402859) is tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C/C=C(\NC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)c1nc(C(=O)N[C@H](c2nc(C(=O)N[C@@H](CO)c3nc(-c4nc(-c5nc(C(=O)OC)cs5)ccc4-c4nc(C(=O)OC(C)(C)C)cs4)cs3)cs2)[C@@H](C)O)cs1.

What is the InChIKey of tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is UJDHSXIIBAJVSG-MQEQBRFMSA-N. The full InChI is InChI=1S/C49H56N10O12S5/c1-13-25(51-38(64)35-23(3)69-49(10,11)59(35)46(67)71-48(7,8)9)40-54-30(18-74-40)37(63)58-33(22(2)61)43-55-29(19-76-43)36(62)52-27(16-60)42-53-28(17-73-42)34-24(39-56-32(21-72-39)45(66)70-47(4,5)6)14-15-26(50-34)41-57-31(20-75-41)44(65)68-12/h13-15,17-23,27,33,35,60-61H,16H2,1-12H3,(H,51,64)(H,52,62)(H,58,63)/b25-13-/t22-,23-,27+,33+,35+/m1/s1.

What are the key properties of tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 1137.38 g/mol, XLogP of 7.66, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[[(Z)-1-[4-[[(1S,2R)-2-hydroxy-1-[4-[[(1S)-2-hydroxy-1-[4-[6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]prop-1-enyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 162402859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).