tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C44H79N5O21S — CID 14846556

About tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 14846556) has the molecular formula C44H79N5O21S and a molecular weight of 1046.20 g/mol. Its IUPAC name is tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• PubChem CID: 14846556
• Molecular Formula: C44H79N5O21S
• Molecular Weight: 1046.20 g/mol
• Exact Mass: 1045.50
• IUPAC Name: tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CS(C)(=O)=O)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O
• InChI: InChI=1S/C44H79N5O21S/c1-40(2,3)66-35(55)45-18-22-27(51)28(52)25(49-39(59)70-44(13,14)15)33(62-22)64-31-20(46-36(56)67-41(4,5)6)17-21(47-37(57)68-42(7,8)9)32(30(31)54)65-34-29(53)24(48-38(58)69-43(10,11)12)26(50)23(63-34)19-71(16,60)61/h20-34,50-54H,17-19H2,1-16H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)(H,49,59)
• InChIKey: XFFGRXVWOPMFLD-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 363.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.20
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 14846556) is tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CS(C)(=O)=O)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O.

What is the InChIKey of tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The InChIKey is XFFGRXVWOPMFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79N5O21S/c1-40(2,3)66-35(55)45-18-22-27(51)28(52)25(49-39(59)70-44(13,14)15)33(62-22)64-31-20(46-36(56)67-41(4,5)6)17-21(47-37(57)68-42(7,8)9)32(30(31)54)65-34-29(53)24(48-38(58)69-43(10,11)12)26(50)23(63-34)19-71(16,60)61/h20-34,50-54H,17-19H2,1-16H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)(H,49,59).

What are the key properties of tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 1046.20 g/mol, XLogP of 0.56, 12 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(methylsulfonylmethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 14846556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).