tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate

C55H87N7O21 — CID 88865821

About tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate

tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate (PubChem CID 88865821) has the molecular formula C55H87N7O21 and a molecular weight of 1182.33 g/mol. Its IUPAC name is tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate
• PubChem CID: 88865821
• Molecular Formula: C55H87N7O21
• Molecular Weight: 1182.33 g/mol
• Exact Mass: 1181.60
• IUPAC Name: tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-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(CNC(=O)OCc4ccc([N+](=O)[O-])cc4)=CC[C@H]3NC3CC(C(=O)OC(C)(C)C)C3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C55H87N7O21/c1-51(2,3)80-44(67)30-23-31(24-30)58-34-20-19-33(26-57-47(68)75-27-29-15-17-32(18-16-29)62(73)74)77-45(34)78-41-36(60-49(70)82-53(7,8)9)25-35(59-43(66)37(63)21-22-56-48(69)81-52(4,5)6)40(38(41)64)79-46-39(65)42(55(13,72)28-76-46)61(14)50(71)83-54(10,11)12/h15-19,30-31,34-42,45-46,58,63-65,72H,20-28H2,1-14H3,(H,56,69)(H,57,68)(H,59,66)(H,60,70)/t30?,31?,34-,35-,36+,37+,38-,39-,40+,41-,42-,45-,46-,55+/m1/s1
• InChIKey: AOXDKQUBGFDIPT-NWSPILGZSA-N
• XLogP: 3.42
• TPSA: 372.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.33
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate (CID 88865821) is tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-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(CNC(=O)OCc4ccc([N+](=O)[O-])cc4)=CC[C@H]3NC3CC(C(=O)OC(C)(C)C)C3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O.

What is the InChIKey of tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate?

The InChIKey is AOXDKQUBGFDIPT-NWSPILGZSA-N. The full InChI is InChI=1S/C55H87N7O21/c1-51(2,3)80-44(67)30-23-31(24-30)58-34-20-19-33(26-57-47(68)75-27-29-15-17-32(18-16-29)62(73)74)77-45(34)78-41-36(60-49(70)82-53(7,8)9)25-35(59-43(66)37(63)21-22-56-48(69)81-52(4,5)6)40(38(41)64)79-46-39(65)42(55(13,72)28-76-46)61(14)50(71)83-54(10,11)12/h15-19,30-31,34-42,45-46,58,63-65,72H,20-28H2,1-14H3,(H,56,69)(H,57,68)(H,59,66)(H,60,70)/t30?,31?,34-,35-,36+,37+,38-,39-,40+,41-,42-,45-,46-,55+/m1/s1.

What are the key properties of tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate?

tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate has a molecular weight of 1182.33 g/mol, XLogP of 3.42, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(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-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 88865821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).