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

C39H71N5O15 — CID 90697931

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

tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (PubChem CID 90697931) has the molecular formula C39H71N5O15 and a molecular weight of 850.02 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• PubChem CID: 90697931
• Molecular Formula: C39H71N5O15
• Molecular Weight: 850.02 g/mol
• Exact Mass: 849.49
• IUPAC Name: tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• SMILES: CCC1O[C@H](O[C@@H]2C(O)C(O[C@H]3OC(CNC(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2N)C(O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O
• InChI: InChI=1S/C39H71N5O15/c1-14-23-25(45)24(44-35(51)59-39(11,12)13)26(46)31(53-23)54-28-20(40)17-22(43-34(50)58-38(8,9)10)29(27(28)47)55-30-21(42-33(49)57-37(5,6)7)16-15-19(52-30)18-41-32(48)56-36(2,3)4/h19-31,45-47H,14-18,40H2,1-13H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51)/t19?,20-,21?,22+,23?,24+,25+,26?,27?,28+,29?,30-,31-/m1/s1
• InChIKey: OKNSSEUKGJLJDR-RPMHKSMBSA-N
• XLogP: 2.42
• TPSA: 276.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.02
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (CID 90697931) is tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is CCC1O[C@H](O[C@@H]2C(O)C(O[C@H]3OC(CNC(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2N)C(O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O.

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

The InChIKey is OKNSSEUKGJLJDR-RPMHKSMBSA-N. The full InChI is InChI=1S/C39H71N5O15/c1-14-23-25(45)24(44-35(51)59-39(11,12)13)26(46)31(53-23)54-28-20(40)17-22(43-34(50)58-38(8,9)10)29(27(28)47)55-30-21(42-33(49)57-37(5,6)7)16-15-19(52-30)18-41-32(48)56-36(2,3)4/h19-31,45-47H,14-18,40H2,1-13H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51)/t19?,20-,21?,22+,23?,24+,25+,26?,27?,28+,29?,30-,31-/m1/s1.

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

tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate has a molecular weight of 850.02 g/mol, XLogP of 2.42, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[(3S,4R,6S)-4-amino-3-[(2R,4S,5R)-6-ethyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 90697931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).