tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

C47H84N6O18 — CID 138569533

About tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 138569533) has the molecular formula C47H84N6O18 and a molecular weight of 1021.21 g/mol. Its IUPAC name is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 138569533
• Molecular Formula: C47H84N6O18
• Molecular Weight: 1021.21 g/mol
• Exact Mass: 1020.58
• IUPAC Name: tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C(O)CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3O[C@@H]4C(CNCCO)CC4CC3NC(=O)OC(C)(C)C)C2O)OCC1(C)O
• InChI: InChI=1S/C47H84N6O18/c1-43(2,3)68-39(59)49-16-15-29(55)36(58)50-26-21-27(51-40(60)69-44(4,5)6)34(30(56)33(26)67-38-31(57)35(47(13,63)23-64-38)53(14)42(62)71-46(10,11)12)66-37-28(52-41(61)70-45(7,8)9)20-24-19-25(32(24)65-37)22-48-17-18-54/h24-35,37-38,48,54-57,63H,15-23H2,1-14H3,(H,49,59)(H,50,58)(H,51,60)(H,52,61)/t24?,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,37?,38?,47?/m0/s1
• InChIKey: CBPGOKGVSVDUQD-WCSWNCLCSA-N
• XLogP: 1.11
• TPSA: 323.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.21
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 138569533) is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C(O)CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3O[C@@H]4C(CNCCO)CC4CC3NC(=O)OC(C)(C)C)C2O)OCC1(C)O.

What is the InChIKey of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is CBPGOKGVSVDUQD-WCSWNCLCSA-N. The full InChI is InChI=1S/C47H84N6O18/c1-43(2,3)68-39(59)49-16-15-29(55)36(58)50-26-21-27(51-40(60)69-44(4,5)6)34(30(56)33(26)67-38-31(57)35(47(13,63)23-64-38)53(14)42(62)71-46(10,11)12)66-37-28(52-41(61)70-45(7,8)9)20-24-19-25(32(24)65-37)22-48-17-18-54/h24-35,37-38,48,54-57,63H,15-23H2,1-14H3,(H,49,59)(H,50,58)(H,51,60)(H,52,61)/t24?,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,37?,38?,47?/m0/s1.

What are the key properties of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1021.21 g/mol, XLogP of 1.11, 16 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[[(1S)-8-[(2-hydroxyethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 138569533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).