tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate

C59H87N9O23 — CID 59284872

About tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 59284872) has the molecular formula C59H87N9O23 and a molecular weight of 1290.38 g/mol. Its IUPAC name is tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 59284872
• Molecular Formula: C59H87N9O23
• Molecular Weight: 1290.38 g/mol
• Exact Mass: 1289.59
• IUPAC Name: tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCC4CCN(C(=O)OC(C)(C)C)CC4)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C59H87N9O23/c1-56(2,3)89-51(73)61-29-42(69)48(72)62-40-26-41(64-53(75)84-31-35-14-18-37(19-15-35)68(81)82)46(43(70)45(40)88-50-44(71)47(59(10,78)32-85-50)65(11)54(76)90-57(4,5)6)87-49-39(63-52(74)83-30-34-12-16-36(17-13-34)67(79)80)21-20-38(86-49)28-60-27-33-22-24-66(25-23-33)55(77)91-58(7,8)9/h12-20,33,39-47,49-50,60,69-71,78H,21-32H2,1-11H3,(H,61,73)(H,62,72)(H,63,74)(H,64,75)/t39-,40-,41+,42+,43-,44-,45+,46-,47-,49-,50-,59+/m1/s1
• InChIKey: ZLIMJAJSFMDNPN-BVMSGKPPSA-N
• XLogP: 3.87
• TPSA: 419.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.38
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate (CID 59284872) is tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCC4CCN(C(=O)OC(C)(C)C)CC4)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O.

What is the InChIKey of tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The InChIKey is ZLIMJAJSFMDNPN-BVMSGKPPSA-N. The full InChI is InChI=1S/C59H87N9O23/c1-56(2,3)89-51(73)61-29-42(69)48(72)62-40-26-41(64-53(75)84-31-35-14-18-37(19-15-35)68(81)82)46(43(70)45(40)88-50-44(71)47(59(10,78)32-85-50)65(11)54(76)90-57(4,5)6)87-49-39(63-52(74)83-30-34-12-16-36(17-13-34)67(79)80)21-20-38(86-49)28-60-27-33-22-24-66(25-23-33)55(77)91-58(7,8)9/h12-20,33,39-47,49-50,60,69-71,78H,21-32H2,1-11H3,(H,61,73)(H,62,72)(H,63,74)(H,64,75)/t39-,40-,41+,42+,43-,44-,45+,46-,47-,49-,50-,59+/m1/s1.

What are the key properties of tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 1290.38 g/mol, XLogP of 3.87, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59284872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).