tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C51H74N8O22 — CID 88865904

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 88865904) has the molecular formula C51H74N8O22 and a molecular weight of 1151.19 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 88865904
• Molecular Formula: C51H74N8O22
• Molecular Weight: 1151.19 g/mol
• Exact Mass: 1150.49
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C[C@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(C3OC(CNCC(O)CO)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C51H74N8O22/c1-49(2,3)80-45(66)53-22-36(62)43(65)54-35-19-34(56-47(68)76-25-28-11-15-30(16-12-28)59(73)74)37(38(63)41(35)79-44-39(64)42(51(7,70)26-77-44)57(8)48(69)81-50(4,5)6)40-33(18-17-32(78-40)21-52-20-31(61)23-60)55-46(67)75-24-27-9-13-29(14-10-27)58(71)72/h9-17,31,33-42,44,52,60-64,70H,18-26H2,1-8H3,(H,53,66)(H,54,65)(H,55,67)(H,56,68)/t31?,33-,34+,35-,36+,37?,38+,39-,40?,41+,42-,44-,51+/m1/s1
• InChIKey: MWDBQAVIKPPANH-WLOQCCLXSA-N
• XLogP: 0.85
• TPSA: 421.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.19
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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 N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 88865904) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C[C@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(C3OC(CNCC(O)CO)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O.

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

The InChIKey is MWDBQAVIKPPANH-WLOQCCLXSA-N. The full InChI is InChI=1S/C51H74N8O22/c1-49(2,3)80-45(66)53-22-36(62)43(65)54-35-19-34(56-47(68)76-25-28-11-15-30(16-12-28)59(73)74)37(38(63)41(35)79-44-39(64)42(51(7,70)26-77-44)57(8)48(69)81-50(4,5)6)40-33(18-17-32(78-40)21-52-20-31(61)23-60)55-46(67)75-24-27-9-13-29(14-10-27)58(71)72/h9-17,31,33-42,44,52,60-64,70H,18-26H2,1-8H3,(H,53,66)(H,54,65)(H,55,67)(H,56,68)/t31?,33-,34+,35-,36+,37?,38+,39-,40?,41+,42-,44-,51+/m1/s1.

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

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1151.19 g/mol, XLogP of 0.85, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 88865904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).