[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate

C30H28F2N2O4 — CID 139842473

IUPAC[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C30H28F2N2O4/c1-33-29(36)22(14-19-8-4-2-5-9-19)17-25(35)26(15-20-10-6-3-7-11-20)38-30(37)23-16-21-12-13-24(31)27(32)28(21)34-18-23/h2-13,16,18,22,25-26,35H,14-15,17H2,1H3,(H,33,36)/t22-,25+,26+/m1/s1
InChIKeyVHYSISAARPADDL-RZFJZAQRSA-N
MW518.56 g/mol
LogP4.64
Rot. Bonds10

About [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate

[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate (PubChem CID 139842473) has the molecular formula C30H28F2N2O4 and a molecular weight of 518.56 g/mol. Its IUPAC name is [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate
PubChem CID139842473
Molecular FormulaC30H28F2N2O4
Molecular Weight518.56 g/mol
Exact Mass518.20
IUPAC Name[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C30H28F2N2O4/c1-33-29(36)22(14-19-8-4-2-5-9-19)17-25(35)26(15-20-10-6-3-7-11-20)38-30(37)23-16-21-12-13-24(31)27(32)28(21)34-18-23/h2-13,16,18,22,25-26,35H,14-15,17H2,1H3,(H,33,36)/t22-,25+,26+/m1/s1
InChIKeyVHYSISAARPADDL-RZFJZAQRSA-N
XLogP4.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate (CID 139842473) is [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate is CNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1.
What is the InChIKey of [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The InChIKey is VHYSISAARPADDL-RZFJZAQRSA-N. The full InChI is InChI=1S/C30H28F2N2O4/c1-33-29(36)22(14-19-8-4-2-5-9-19)17-25(35)26(15-20-10-6-3-7-11-20)38-30(37)23-16-21-12-13-24(31)27(32)28(21)34-18-23/h2-13,16,18,22,25-26,35H,14-15,17H2,1H3,(H,33,36)/t22-,25+,26+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-benzyl-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] 7,8-difluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).