tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C44H81N7O16S — CID 89416017

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 89416017) has the molecular formula C44H81N7O16S and a molecular weight of 996.23 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 89416017
• Molecular Formula: C44H81N7O16S
• Molecular Weight: 996.23 g/mol
• Exact Mass: 995.55
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• 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](C3OC(CNCCCN)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NS(=O)(=O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C44H81N7O16S/c1-40(2,3)64-36(54)47-20-21-68(59,60)50-28-22-27(49-38(56)66-42(7,8)9)29(32-26(48-37(55)65-41(4,5)6)17-16-25(62-32)23-46-19-15-18-45)30(52)33(28)63-35-31(53)34(44(13,58)24-61-35)51(14)39(57)67-43(10,11)12/h16,26-35,46,50,52-53,58H,15,17-24,45H2,1-14H3,(H,47,54)(H,48,55)(H,49,56)/t26-,27+,28-,29-,30+,31-,32?,33+,34-,35-,44+/m1/s1
• InChIKey: UCLOCXBIRJXBMV-YWSIRXKISA-N
• XLogP: 1.67
• TPSA: 317.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.23
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 89416017) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate 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](C3OC(CNCCCN)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NS(=O)(=O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is UCLOCXBIRJXBMV-YWSIRXKISA-N. The full InChI is InChI=1S/C44H81N7O16S/c1-40(2,3)64-36(54)47-20-21-68(59,60)50-28-22-27(49-38(56)66-42(7,8)9)29(32-26(48-37(55)65-41(4,5)6)17-16-25(62-32)23-46-19-15-18-45)30(52)33(28)63-35-31(53)34(44(13,58)24-61-35)51(14)39(57)67-43(10,11)12/h16,26-35,46,50,52-53,58H,15,17-24,45H2,1-14H3,(H,47,54)(H,48,55)(H,49,56)/t26-,27+,28-,29-,30+,31-,32?,33+,34-,35-,44+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 996.23 g/mol, XLogP of 1.67, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(3R)-6-[(3-aminopropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 89416017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).