tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate

C43H77N5O19 — CID 88848797

About tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate

tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate (PubChem CID 88848797) has the molecular formula C43H77N5O19 and a molecular weight of 968.10 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
• PubChem CID: 88848797
• Molecular Formula: C43H77N5O19
• Molecular Weight: 968.10 g/mol
• Exact Mass: 967.52
• IUPAC Name: tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1O[C@H](OC2C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C3O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)CC1O
• InChI: InChI=1S/C43H77N5O19/c1-39(2,3)63-34(54)44-18-24-23(50)17-22(47-37(57)66-42(10,11)12)32(59-24)61-30-20(45-35(55)64-40(4,5)6)16-21(46-36(56)65-41(7,8)9)31(29(30)53)62-33-28(52)26(27(51)25(19-49)60-33)48-38(58)67-43(13,14)15/h20-33,49-53H,16-19H2,1-15H3,(H,44,54)(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t20-,21+,22+,23?,24+,25?,26-,27+,28?,29?,30?,31-,32+,33+/m0/s1
• InChIKey: IDFPRIXVHLSNPK-UCVJAJDUSA-N
• XLogP: 1.53
• TPSA: 329.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.10
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate (CID 88848797) is tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC[C@H]1O[C@H](OC2C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C3O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)CC1O.

What is the InChIKey of tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The InChIKey is IDFPRIXVHLSNPK-UCVJAJDUSA-N. The full InChI is InChI=1S/C43H77N5O19/c1-39(2,3)63-34(54)44-18-24-23(50)17-22(47-37(57)66-42(10,11)12)32(59-24)61-30-20(45-35(55)64-40(4,5)6)16-21(46-36(56)65-41(7,8)9)31(29(30)53)62-33-28(52)26(27(51)25(19-49)60-33)48-38(58)67-43(13,14)15/h20-33,49-53H,16-19H2,1-15H3,(H,44,54)(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t20-,21+,22+,23?,24+,25?,26-,27+,28?,29?,30?,31-,32+,33+/m0/s1.

What are the key properties of tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate has a molecular weight of 968.10 g/mol, XLogP of 1.53, 11 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate is sourced from PubChem (CID 88848797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).