[(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate

C30H36N2O4 — CID 139842439

IUPAC[(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate
SMILESCNC(=O)[C@H](CC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C30H36N2O4/c1-31-29(34)24(18-21-10-4-2-5-11-21)20-27(33)28(19-22-12-6-3-7-13-22)36-30(35)26-17-16-23-14-8-9-15-25(23)32-26/h3,6-9,12-17,21,24,27-28,33H,2,4-5,10-11,18-20H2,1H3,(H,31,34)/t24-,27+,28+/m1/s1
InChIKeyVVCBHFIWBKGSGM-KGPYPHOUSA-N
MW488.63 g/mol
LogP5.09
Rot. Bonds10

About [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate

[(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate (PubChem CID 139842439) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate
PubChem CID139842439
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name[(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate
SMILESCNC(=O)[C@H](CC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C30H36N2O4/c1-31-29(34)24(18-21-10-4-2-5-11-21)20-27(33)28(19-22-12-6-3-7-13-22)36-30(35)26-17-16-23-14-8-9-15-25(23)32-26/h3,6-9,12-17,21,24,27-28,33H,2,4-5,10-11,18-20H2,1H3,(H,31,34)/t24-,27+,28+/m1/s1
InChIKeyVVCBHFIWBKGSGM-KGPYPHOUSA-N
XLogP5.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.09
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-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate (CID 139842439) is [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate is CNC(=O)[C@H](CC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate?
The InChIKey is VVCBHFIWBKGSGM-KGPYPHOUSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-31-29(34)24(18-21-10-4-2-5-11-21)20-27(33)28(19-22-12-6-3-7-13-22)36-30(35)26-17-16-23-14-8-9-15-25(23)32-26/h3,6-9,12-17,21,24,27-28,33H,2,4-5,10-11,18-20H2,1H3,(H,31,34)/t24-,27+,28+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate?
[(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.09, 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-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 139842439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).