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

C33H60N4O15S — CID 129288422

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

tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate (PubChem CID 129288422) has the molecular formula C33H60N4O15S and a molecular weight of 784.92 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate
• PubChem CID: 129288422
• Molecular Formula: C33H60N4O15S
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.38
• IUPAC Name: tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCS(=O)(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]2CCC=C(CNCC(O)CO)O2)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)C[C@H]1O
• InChI: InChI=1S/C33H60N4O15S/c1-31(2,3)51-29(42)35-11-12-53(45,46)37-22-13-21(36-30(43)52-32(4,5)6)26(25(41)27(22)50-28-23(40)14-33(7,44)18-47-28)49-24-10-8-9-20(48-24)16-34-15-19(39)17-38/h9,19,21-28,34,37-41,44H,8,10-18H2,1-7H3,(H,35,42)(H,36,43)/t19?,21-,22+,23+,24+,25-,26+,27-,28+,33+/m0/s1
• InChIKey: VWHOGQTWVOVUHY-GQCZOSQZSA-N
• XLogP: -0.95
• TPSA: 272.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate (CID 129288422) is tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCS(=O)(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]2CCC=C(CNCC(O)CO)O2)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)C[C@H]1O.

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

The InChIKey is VWHOGQTWVOVUHY-GQCZOSQZSA-N. The full InChI is InChI=1S/C33H60N4O15S/c1-31(2,3)51-29(42)35-11-12-53(45,46)37-22-13-21(36-30(43)52-32(4,5)6)26(25(41)27(22)50-28-23(40)14-33(7,44)18-47-28)49-24-10-8-9-20(48-24)16-34-15-19(39)17-38/h9,19,21-28,34,37-41,44H,8,10-18H2,1-7H3,(H,35,42)(H,36,43)/t19?,21-,22+,23+,24+,25-,26+,27-,28+,33+/m0/s1.

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

tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate has a molecular weight of 784.92 g/mol, XLogP of -0.95, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate is sourced from PubChem (CID 129288422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).