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

C48H85N7O16 — CID 88865988

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

tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 88865988) has the molecular formula C48H85N7O16 and a molecular weight of 1016.24 g/mol. Its IUPAC name is tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 88865988
• Molecular Formula: C48H85N7O16
• Molecular Weight: 1016.24 g/mol
• Exact Mass: 1015.61
• IUPAC Name: tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-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](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN)=CC[C@H]3NCC3CCN(C(=O)OC(C)(C)C)C3)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C48H85N7O16/c1-44(2,3)68-40(60)50-19-17-31(56)38(59)52-30-21-29(53-41(61)69-45(4,5)6)32(33(57)36(30)67-39-34(58)37(48(13,64)25-65-39)54(14)42(62)70-46(7,8)9)35-28(16-15-27(22-49)66-35)51-23-26-18-20-55(24-26)43(63)71-47(10,11)12/h15,26,28-37,39,51,56-58,64H,16-25,49H2,1-14H3,(H,50,60)(H,52,59)(H,53,61)/t26?,28-,29+,30-,31+,32?,33+,34-,35?,36+,37-,39-,48+/m1/s1
• InChIKey: HBCCXQXMAGKNLS-BVWAIVKXSA-N
• XLogP: 1.96
• TPSA: 311.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.24
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 88865988) is tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-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](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN)=CC[C@H]3NCC3CCN(C(=O)OC(C)(C)C)C3)[C@@H]2O)OC[C@]1(C)O.

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

The InChIKey is HBCCXQXMAGKNLS-BVWAIVKXSA-N. The full InChI is InChI=1S/C48H85N7O16/c1-44(2,3)68-40(60)50-19-17-31(56)38(59)52-30-21-29(53-41(61)69-45(4,5)6)32(33(57)36(30)67-39-34(58)37(48(13,64)25-65-39)54(14)42(62)70-46(7,8)9)35-28(16-15-27(22-49)66-35)51-23-26-18-20-55(24-26)43(63)71-47(10,11)12/h15,26,28-37,39,51,56-58,64H,16-25,49H2,1-14H3,(H,50,60)(H,52,59)(H,53,61)/t26?,28-,29+,30-,31+,32?,33+,34-,35?,36+,37-,39-,48+/m1/s1.

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

tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1016.24 g/mol, XLogP of 1.96, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[(2R,3R)-6-(aminomethyl)-2-[(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]-3,4-dihydro-2H-pyran-3-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88865988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).