tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate

C59H96N8O27S — CID 89082404

About tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate

tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (PubChem CID 89082404) has the molecular formula C59H96N8O27S and a molecular weight of 1381.51 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• PubChem CID: 89082404
• Molecular Formula: C59H96N8O27S
• Molecular Weight: 1381.51 g/mol
• Exact Mass: 1380.61
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• SMILES: CN(C[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4NC(=O)OC(C)(C)C)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)O1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C59H96N8O27S/c1-55(2,3)90-50(75)60-24-23-34(69)46(74)62-31-25-32(64-53(78)93-58(10,11)12)43(87-47-30(63-52(77)92-57(7,8)9)22-21-29(84-47)27-66(16)95(82,83)37-20-18-17-19-33(37)67(80)81)45(39(31)70)89-49-42(73)44(36(28-68)86-49)88-48-38(65-54(79)94-59(13,14)15)41(72)40(71)35(85-48)26-61-51(76)91-56(4,5)6/h17-22,29-32,34-36,38-45,47-49,68-73H,23-28H2,1-16H3,(H,60,75)(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,65,79)/t29-,30+,31+,32-,34-,35-,36+,38+,39-,40+,41+,42+,43+,44+,45+,47+,48+,49-/m0/s1
• InChIKey: ZAEBSARRTZKICX-JEARNZEXSA-N
• XLogP: 0.91
• TPSA: 478.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.51
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (CID 89082404) is tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is CN(C[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4NC(=O)OC(C)(C)C)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)O1)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The InChIKey is ZAEBSARRTZKICX-JEARNZEXSA-N. The full InChI is InChI=1S/C59H96N8O27S/c1-55(2,3)90-50(75)60-24-23-34(69)46(74)62-31-25-32(64-53(78)93-58(10,11)12)43(87-47-30(63-52(77)92-57(7,8)9)22-21-29(84-47)27-66(16)95(82,83)37-20-18-17-19-33(37)67(80)81)45(39(31)70)89-49-42(73)44(36(28-68)86-49)88-48-38(65-54(79)94-59(13,14)15)41(72)40(71)35(85-48)26-61-51(76)91-56(4,5)6/h17-22,29-32,34-36,38-45,47-49,68-73H,23-28H2,1-16H3,(H,60,75)(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,65,79)/t29-,30+,31+,32-,34-,35-,36+,38+,39-,40+,41+,42+,43+,44+,45+,47+,48+,49-/m0/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate has a molecular weight of 1381.51 g/mol, XLogP of 0.91, 22 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[[(2R,3R,6S)-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 89082404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).