tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

C58H99N9O22S — CID 161173195

About tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 161173195) has the molecular formula C58H99N9O22S and a molecular weight of 1306.54 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
• PubChem CID: 161173195
• Molecular Formula: C58H99N9O22S
• Molecular Weight: 1306.54 g/mol
• Exact Mass: 1305.66
• IUPAC Name: tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
• SMILES: CNCC1=CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](OC2[C@@H](C)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CNCC1=CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@@H]2C)O1
• InChI: InChI=1S/C32H51N5O13S.C26H48N4O9/c1-17-14-20(36-51(44,45)22-11-9-8-10-21(22)37(42)43)26(49-29-24(39)27(34-7)32(5,41)16-46-29)23(38)25(17)48-28-19(13-12-18(47-28)15-33-6)35-30(40)50-31(2,3)4;1-13-10-15(27)20(38-23-18(32)21(29-7)26(5,34)12-35-23)17(31)19(13)37-22-16(9-8-14(36-22)11-28-6)30-24(33)39-25(2,3)4/h8-12,17,19-20,23-29,33-34,36,38-39,41H,13-16H2,1-7H3,(H,35,40);8,13,15-23,28-29,31-32,34H,9-12,27H2,1-7H3,(H,30,33)/t17-,19+,20+,23-,24+,25+,26-,27+,28+,29+,32-;13-,15+,16+,17-,18+,19?,20-,21+,22+,23+,26-/m00/s1
• InChIKey: URLOQEJCJSEKCI-SWZYWFFHSA-N
• XLogP: -0.50
• TPSA: 435.33 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.54
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 161173195) is tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is CNCC1=CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](OC2[C@@H](C)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CNCC1=CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@@H]2C)O1.

What is the InChIKey of tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

The InChIKey is URLOQEJCJSEKCI-SWZYWFFHSA-N. The full InChI is InChI=1S/C32H51N5O13S.C26H48N4O9/c1-17-14-20(36-51(44,45)22-11-9-8-10-21(22)37(42)43)26(49-29-24(39)27(34-7)32(5,41)16-46-29)23(38)25(17)48-28-19(13-12-18(47-28)15-33-6)35-30(40)50-31(2,3)4;1-13-10-15(27)20(38-23-18(32)21(29-7)26(5,34)12-35-23)17(31)19(13)37-22-16(9-8-14(36-22)11-28-6)30-24(33)39-25(2,3)4/h8-12,17,19-20,23-29,33-34,36,38-39,41H,13-16H2,1-7H3,(H,35,40);8,13,15-23,28-29,31-32,34H,9-12,27H2,1-7H3,(H,30,33)/t17-,19+,20+,23-,24+,25+,26-,27+,28+,29+,32-;13-,15+,16+,17-,18+,19?,20-,21+,22+,23+,26-/m00/s1.

What are the key properties of tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 1306.54 g/mol, XLogP of -0.50, 20 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methylcyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate;tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-methyl-4-[(2-nitrophenyl)sulfonylamino]cyclohexyl]oxy-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 161173195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).