tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate

C44H79N5O18 — CID 91594607

About tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate

tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate (PubChem CID 91594607) has the molecular formula C44H79N5O18 and a molecular weight of 966.13 g/mol. Its IUPAC name is tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate
• PubChem CID: 91594607
• Molecular Formula: C44H79N5O18
• Molecular Weight: 966.13 g/mol
• Exact Mass: 965.54
• IUPAC Name: tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate
• SMILES: CCCC(O)CNCC1C=CC(NC(=O)OC(C)(C)C)C(OC2C(NC(=O)OC(C)(C)C)CC(C)C(O)C2OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)O1
• InChI: InChI=1S/C44H79N5O18/c1-12-13-22(51)18-46-19-23-14-15-24(47-39(56)65-42(3,4)5)36(59-23)62-33-25(48-40(57)66-43(6,7)8)16-21(2)29(52)35(33)64-38-32(55)34(27(20-50)61-38)63-37-28(49-41(58)67-44(9,10)11)31(54)30(53)26(17-45)60-37/h14-15,21-38,46,50-55H,12-13,16-20,45H2,1-11H3,(H,47,56)(H,48,57)(H,49,58)
• InChIKey: MJESACKBYCVERZ-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 329.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.13
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate (CID 91594607) is tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate is CCCC(O)CNCC1C=CC(NC(=O)OC(C)(C)C)C(OC2C(NC(=O)OC(C)(C)C)CC(C)C(O)C2OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)O1.

What is the InChIKey of tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate?

The InChIKey is MJESACKBYCVERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79N5O18/c1-12-13-22(51)18-46-19-23-14-15-24(47-39(56)65-42(3,4)5)36(59-23)62-33-25(48-40(57)66-43(6,7)8)16-21(2)29(52)35(33)64-38-32(55)34(27(20-50)61-38)63-37-28(49-41(58)67-44(9,10)11)31(54)30(53)26(17-45)60-37/h14-15,21-38,46,50-55H,12-13,16-20,45H2,1-11H3,(H,47,56)(H,48,57)(H,49,58).

What are the key properties of tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate?

tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate has a molecular weight of 966.13 g/mol, XLogP of -0.26, 17 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(aminomethyl)-4,5-dihydroxy-2-[4-hydroxy-5-[2-hydroxy-6-[[6-[(2-hydroxypentylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]carbamate is sourced from PubChem (CID 91594607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).