tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

C32H60N6O16 — CID 102124040

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

tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (PubChem CID 102124040) has the molecular formula C32H60N6O16 and a molecular weight of 784.86 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• PubChem CID: 102124040
• Molecular Formula: C32H60N6O16
• Molecular Weight: 784.86 g/mol
• Exact Mass: 784.41
• IUPAC Name: tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NNC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C32H60N6O16/c1-30(2,3)53-28(46)35-10-15(39)25(45)38-37-14-9-13(33)22(20(43)23(14)52-26-21(44)24(34-8)32(7,48)12-49-26)51-27-19(42)18(41)17(40)16(50-27)11-36-29(47)54-31(4,5)6/h13-24,26-27,34,37,39-44,48H,9-12,33H2,1-8H3,(H,35,46)(H,36,47)(H,38,45)/t13-,14+,15-,16+,17+,18-,19+,20-,21+,22+,23-,24+,26+,27+,32-/m0/s1
• InChIKey: ZHVLOEBTWPVCIP-NBVUITTCSA-N
• XLogP: -4.89
• TPSA: 334.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.86
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (CID 102124040) is tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NNC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O.

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

The InChIKey is ZHVLOEBTWPVCIP-NBVUITTCSA-N. The full InChI is InChI=1S/C32H60N6O16/c1-30(2,3)53-28(46)35-10-15(39)25(45)38-37-14-9-13(33)22(20(43)23(14)52-26-21(44)24(34-8)32(7,48)12-49-26)51-27-19(42)18(41)17(40)16(50-27)11-36-29(47)54-31(4,5)6/h13-24,26-27,34,37,39-44,48H,9-12,33H2,1-8H3,(H,35,46)(H,36,47)(H,38,45)/t13-,14+,15-,16+,17+,18-,19+,20-,21+,22+,23-,24+,26+,27+,32-/m0/s1.

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

tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate has a molecular weight of 784.86 g/mol, XLogP of -4.89, 12 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 102124040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).