bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate

C52H60F2N8O10S — CID 87964340

About bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate

bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate (PubChem CID 87964340) has the molecular formula C52H60F2N8O10S and a molecular weight of 1027.16 g/mol. Its IUPAC name is bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate.

Molecular Properties

• Compound Name: bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
• PubChem CID: 87964340
• Molecular Formula: C52H60F2N8O10S
• Molecular Weight: 1027.16 g/mol
• Exact Mass: 1026.41
• IUPAC Name: bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
• SMILES: CC(C)(O)CC[C@H](C[C@@H](OS(=O)(=O)O[C@H](C[C@@H](CCC(C)(C)O)C(N)=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
• InChI: InChI=1S/C52H60F2N8O10S/c1-51(2,67)21-19-33(47(55)63)27-45(41(25-31-11-9-13-35(53)23-31)61-49(65)43-29-57-37-15-5-7-17-39(37)59-43)71-73(69,70)72-46(28-34(48(56)64)20-22-52(3,4)68)42(26-32-12-10-14-36(54)24-32)62-50(66)44-30-58-38-16-6-8-18-40(38)60-44/h5-18,23-24,29-30,33-34,41-42,45-46,67-68H,19-22,25-28H2,1-4H3,(H2,55,63)(H2,56,64)(H,61,65)(H,62,66)/t33-,34-,41+,42+,45-,46-/m1/s1
• InChIKey: JHLZACMZNNWRAO-XPWOXUSKSA-N
• XLogP: 5.33
• TPSA: 289.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.16
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate?

The IUPAC name of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate (CID 87964340) is bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate.

What is the SMILES notation for bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate?

The canonical SMILES for bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate is CC(C)(O)CC[C@H](C[C@@H](OS(=O)(=O)O[C@H](C[C@@H](CCC(C)(C)O)C(N)=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O.

What is the InChIKey of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate?

The InChIKey is JHLZACMZNNWRAO-XPWOXUSKSA-N. The full InChI is InChI=1S/C52H60F2N8O10S/c1-51(2,67)21-19-33(47(55)63)27-45(41(25-31-11-9-13-35(53)23-31)61-49(65)43-29-57-37-15-5-7-17-39(37)59-43)71-73(69,70)72-46(28-34(48(56)64)20-22-52(3,4)68)42(26-32-12-10-14-36(54)24-32)62-50(66)44-30-58-38-16-6-8-18-40(38)60-44/h5-18,23-24,29-30,33-34,41-42,45-46,67-68H,19-22,25-28H2,1-4H3,(H2,55,63)(H2,56,64)(H,61,65)(H,62,66)/t33-,34-,41+,42+,45-,46-/m1/s1.

What are the key properties of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate?

bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate has a molecular weight of 1027.16 g/mol, XLogP of 5.33, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate is sourced from PubChem (CID 87964340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).