tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate

C77H127FN10O28S2 — CID 11263450

About tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate

tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (PubChem CID 11263450) has the molecular formula C77H127FN10O28S2 and a molecular weight of 1724.04 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• PubChem CID: 11263450
• Molecular Formula: C77H127FN10O28S2
• Molecular Weight: 1724.04 g/mol
• Exact Mass: 1722.82
• IUPAC Name: tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CSCCCCCCSC[C@H]4O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]5O[C@@H]5O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@H]5NC(=O)OC(C)(C)C)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)C4NC(=O)OC(C)(C)C)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C77H127FN10O28S2/c1-40(89)79-34-42-37-88(71(103)104-42)41-24-25-46(43(78)32-41)86-26-28-87(29-27-86)50(90)39-118-31-23-21-20-22-30-117-38-49-60(109-63-52(85-70(102)116-77(17,18)19)57(95)55(93)48(106-63)36-81-66(98)112-73(5,6)7)58(96)64(107-49)110-61-53(91)44(82-67(99)113-74(8,9)10)33-45(83-68(100)114-75(11,12)13)59(61)108-62-51(84-69(101)115-76(14,15)16)56(94)54(92)47(105-62)35-80-65(97)111-72(2,3)4/h24-25,32,42,44-45,47-49,51-64,91-96H,20-23,26-31,33-39H2,1-19H3,(H,79,89)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)/t42-,44+,45-,47+,48+,49+,51+,52?,53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63-,64-/m0/s1
• InChIKey: GYMSISMDYIHFIG-ANPXIXLFSA-N
• XLogP: 4.48
• TPSA: 488.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate (CID 11263450) is tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CSCCCCCCSC[C@H]4O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]5O[C@@H]5O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@H]5NC(=O)OC(C)(C)C)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)C4NC(=O)OC(C)(C)C)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

The InChIKey is GYMSISMDYIHFIG-ANPXIXLFSA-N. The full InChI is InChI=1S/C77H127FN10O28S2/c1-40(89)79-34-42-37-88(71(103)104-42)41-24-25-46(43(78)32-41)86-26-28-87(29-27-86)50(90)39-118-31-23-21-20-22-30-117-38-49-60(109-63-52(85-70(102)116-77(17,18)19)57(95)55(93)48(106-63)36-81-66(98)112-73(5,6)7)58(96)64(107-49)110-61-53(91)44(82-67(99)113-74(8,9)10)33-45(83-68(100)114-75(11,12)13)59(61)108-62-51(84-69(101)115-76(14,15)16)56(94)54(92)47(105-62)35-80-65(97)111-72(2,3)4/h24-25,32,42,44-45,47-49,51-64,91-96H,20-23,26-31,33-39H2,1-19H3,(H,79,89)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)/t42-,44+,45-,47+,48+,49+,51+,52?,53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63-,64-/m0/s1.

What are the key properties of tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate?

tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate has a molecular weight of 1724.04 g/mol, XLogP of 4.48, 29 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,4R,5R,6R)-2-[(2S,3S,4R,5R)-2-[6-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]sulfanylhexylsulfanylmethyl]-5-[(1R,2R,3S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 11263450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).