tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C41H74N6O18S — CID 126745340

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 126745340) has the molecular formula C41H74N6O18S and a molecular weight of 971.13 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 126745340
• Molecular Formula: C41H74N6O18S
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.48
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CC(=O)N[C@@H]1CC=C(CNCC(O)CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]2O)[C@H](NS(=O)(=O)CCNC(=O)OC(C)(C)C)C[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H74N6O18S/c1-22(49)44-25-14-13-24(19-42-18-23(50)20-48)60-33(25)61-30-26(45-36(54)64-39(5,6)7)17-27(46-66(57,58)16-15-43-35(53)63-38(2,3)4)31(28(30)51)62-34-29(52)32(41(11,56)21-59-34)47(12)37(55)65-40(8,9)10/h13,23,25-34,42,46,48,50-52,56H,14-21H2,1-12H3,(H,43,53)(H,44,49)(H,45,54)/t23?,25-,26+,27-,28+,29-,30-,31+,32-,33-,34-,41+/m1/s1
• InChIKey: QVRSKIPEDJCULT-HATCQHDOSA-N
• XLogP: -0.99
• TPSA: 331.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	-0.99
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-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 126745340) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CC(=O)N[C@@H]1CC=C(CNCC(O)CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]2O)[C@H](NS(=O)(=O)CCNC(=O)OC(C)(C)C)C[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is QVRSKIPEDJCULT-HATCQHDOSA-N. The full InChI is InChI=1S/C41H74N6O18S/c1-22(49)44-25-14-13-24(19-42-18-23(50)20-48)60-33(25)61-30-26(45-36(54)64-39(5,6)7)17-27(46-66(57,58)16-15-43-35(53)63-38(2,3)4)31(28(30)51)62-34-29(52)32(41(11,56)21-59-34)47(12)37(55)65-40(8,9)10/h13,23,25-34,42,46,48,50-52,56H,14-21H2,1-12H3,(H,43,53)(H,44,49)(H,45,54)/t23?,25-,26+,27-,28+,29-,30-,31+,32-,33-,34-,41+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 971.13 g/mol, XLogP of -0.99, 17 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-3-acetamido-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 126745340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).