tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate

C48H85N7O17 — CID 59284795

About tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 59284795) has the molecular formula C48H85N7O17 and a molecular weight of 1032.24 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 59284795
• Molecular Formula: C48H85N7O17
• Molecular Weight: 1032.24 g/mol
• Exact Mass: 1031.60
• IUPAC Name: tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-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(CN)=CC[C@H]3NCC3CCN(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/C48H85N7O17/c1-44(2,3)69-40(60)50-19-17-31(56)37(59)52-29-21-30(53-41(61)70-45(4,5)6)35(32(57)34(29)68-39-33(58)36(48(13,64)25-65-39)54(14)42(62)71-46(7,8)9)67-38-28(16-15-27(22-49)66-38)51-23-26-18-20-55(24-26)43(63)72-47(10,11)12/h15,26,28-36,38-39,51,56-58,64H,16-25,49H2,1-14H3,(H,50,60)(H,52,59)(H,53,61)/t26?,28-,29-,30+,31+,32-,33-,34+,35-,36-,38-,39-,48+/m1/s1
• InChIKey: OTEHRMJRDXBWQA-KQRWMRAPSA-N
• XLogP: 1.68
• TPSA: 320.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.24
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 59284795) is tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-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(CN)=CC[C@H]3NCC3CCN(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)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is OTEHRMJRDXBWQA-KQRWMRAPSA-N. The full InChI is InChI=1S/C48H85N7O17/c1-44(2,3)69-40(60)50-19-17-31(56)37(59)52-29-21-30(53-41(61)70-45(4,5)6)35(32(57)34(29)68-39-33(58)36(48(13,64)25-65-39)54(14)42(62)71-46(7,8)9)67-38-28(16-15-27(22-49)66-38)51-23-26-18-20-55(24-26)43(63)72-47(10,11)12/h15,26,28-36,38-39,51,56-58,64H,16-25,49H2,1-14H3,(H,50,60)(H,52,59)(H,53,61)/t26?,28-,29-,30+,31+,32-,33-,34+,35-,36-,38-,39-,48+/m1/s1.

What are the key properties of tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1032.24 g/mol, XLogP of 1.68, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[(2S,3R)-6-(aminomethyl)-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-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59284795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).