tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate

C41H72FN5O18 — CID 123421922

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

tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate (PubChem CID 123421922) has the molecular formula C41H72FN5O18 and a molecular weight of 942.04 g/mol. Its IUPAC name is tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate
• PubChem CID: 123421922
• Molecular Formula: C41H72FN5O18
• Molecular Weight: 942.04 g/mol
• Exact Mass: 941.49
• IUPAC Name: tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate
• SMILES: CCC(O)C(=O)NC1CC(NC(=O)OC(C)(C)C)C(OC2OC(NC(=O)OC(C)(C)C)C(O)CC2NC(=O)OC(C)(C)C)C(F)C1OC1OC(CO)C(O)C(NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C41H72FN5O18/c1-14-21(49)30(53)43-18-15-19(44-34(54)62-38(2,3)4)29(24(42)28(18)60-33-27(52)25(26(51)23(17-48)58-33)46-36(56)64-40(8,9)10)59-32-20(45-35(55)63-39(5,6)7)16-22(50)31(61-32)47-37(57)65-41(11,12)13/h18-29,31-33,48-52H,14-17H2,1-13H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,57)
• InChIKey: ZEAYRXSVFWMGIP-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 320.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.04
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	10
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 N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate (CID 123421922) is tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate is CCC(O)C(=O)NC1CC(NC(=O)OC(C)(C)C)C(OC2OC(NC(=O)OC(C)(C)C)C(O)CC2NC(=O)OC(C)(C)C)C(F)C1OC1OC(CO)C(O)C(NC(=O)OC(C)(C)C)C1O.

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

The InChIKey is ZEAYRXSVFWMGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72FN5O18/c1-14-21(49)30(53)43-18-15-19(44-34(54)62-38(2,3)4)29(24(42)28(18)60-33-27(52)25(26(51)23(17-48)58-33)46-36(56)64-40(8,9)10)59-32-20(45-35(55)63-39(5,6)7)16-22(50)31(61-32)47-37(57)65-41(11,12)13/h18-29,31-33,48-52H,14-17H2,1-13H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,57).

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

tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate has a molecular weight of 942.04 g/mol, XLogP of 0.83, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-fluoro-2-[5-hydroxy-3,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-5-(2-hydroxybutanoylamino)cyclohexyl]carbamate is sourced from PubChem (CID 123421922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).