tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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

C44H80N6O19S — CID 59284988

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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 59284988) has the molecular formula C44H80N6O19S and a molecular weight of 1029.21 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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: 59284988
• Molecular Formula: C44H80N6O19S
• Molecular Weight: 1029.21 g/mol
• Exact Mass: 1028.52
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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](O[C@H]3OC(CNCC(O)CO)=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/C44H80N6O19S/c1-40(2,3)66-36(55)46-17-18-70(60,61)49-28-19-27(48-38(57)68-42(7,8)9)31(64-34-26(47-37(56)67-41(4,5)6)16-15-25(63-34)21-45-20-24(52)22-51)29(53)32(28)65-35-30(54)33(44(13,59)23-62-35)50(14)39(58)69-43(10,11)12/h15,24,26-35,45,49,51-54,59H,16-23H2,1-14H3,(H,46,55)(H,47,56)(H,48,57)/t24?,26-,27+,28-,29+,30-,31-,32+,33-,34-,35-,44+/m1/s1
• InChIKey: JXRGVHGMMFLFHN-CSZAIRSQSA-N
• XLogP: 0.40
• TPSA: 340.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.21
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	10
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 N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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 59284988) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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](O[C@H]3OC(CNCC(O)CO)=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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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 JXRGVHGMMFLFHN-CSZAIRSQSA-N. The full InChI is InChI=1S/C44H80N6O19S/c1-40(2,3)66-36(55)46-17-18-70(60,61)49-28-19-27(48-38(57)68-42(7,8)9)31(64-34-26(47-37(56)67-41(4,5)6)16-15-25(63-34)21-45-20-24(52)22-51)29(53)32(28)65-35-30(54)33(44(13,59)23-62-35)50(14)39(58)69-43(10,11)12/h15,24,26-35,45,49,51-54,59H,16-23H2,1-14H3,(H,46,55)(H,47,56)(H,48,57)/t24?,26-,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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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 1029.21 g/mol, XLogP of 0.40, 17 rotatable bonds, 10 hydrogen bond donors, and 20 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-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-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 59284988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).