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

C54H93N7O19 — CID 59284856

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

tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 59284856) has the molecular formula C54H93N7O19 and a molecular weight of 1144.37 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate
• PubChem CID: 59284856
• Molecular Formula: C54H93N7O19
• Molecular Weight: 1144.37 g/mol
• Exact Mass: 1143.65
• IUPAC Name: tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-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(CNCC4CC(NC(=O)OC(C)(C)C)C4)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)C(O)C2CN(C(=O)OC(C)(C)C)C2)OC[C@]1(C)O
• InChI: InChI=1S/C54H93N7O19/c1-49(2,3)76-44(66)56-30-20-28(21-30)23-55-24-31-18-19-32(58-45(67)77-50(4,5)6)42(73-31)74-39-34(59-46(68)78-51(7,8)9)22-33(57-41(65)35(62)29-25-61(26-29)48(70)80-53(13,14)15)38(36(39)63)75-43-37(64)40(54(16,71)27-72-43)60(17)47(69)79-52(10,11)12/h18,28-30,32-40,42-43,55,62-64,71H,19-27H2,1-17H3,(H,56,66)(H,57,65)(H,58,67)(H,59,68)/t28?,30?,32-,33-,34+,35?,36-,37-,38+,39-,40-,42-,43-,54+/m1/s1
• InChIKey: WWTOLVXDOBAUIH-QGWTXBAZSA-N
• XLogP: 3.25
• TPSA: 333.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.37
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate (CID 59284856) is tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-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(CNCC4CC(NC(=O)OC(C)(C)C)C4)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)C(O)C2CN(C(=O)OC(C)(C)C)C2)OC[C@]1(C)O.

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

The InChIKey is WWTOLVXDOBAUIH-QGWTXBAZSA-N. The full InChI is InChI=1S/C54H93N7O19/c1-49(2,3)76-44(66)56-30-20-28(21-30)23-55-24-31-18-19-32(58-45(67)77-50(4,5)6)42(73-31)74-39-34(59-46(68)78-51(7,8)9)22-33(57-41(65)35(62)29-25-61(26-29)48(70)80-53(13,14)15)38(36(39)63)75-43-37(64)40(54(16,71)27-72-43)60(17)47(69)79-52(10,11)12/h18,28-30,32-40,42-43,55,62-64,71H,19-27H2,1-17H3,(H,56,66)(H,57,65)(H,58,67)(H,59,68)/t28?,30?,32-,33-,34+,35?,36-,37-,38+,39-,40-,42-,43-,54+/m1/s1.

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

tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 1144.37 g/mol, XLogP of 3.25, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 59284856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).