(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid

C32H38F2N2O6 — CID 10232017

IUPAC(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(OCC)c(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C32H38F2N2O6/c1-5-8-12-27(36-19-20(4)15-22(32(36)40)16-23-24(33)10-9-11-25(23)34)31(39)35-26(18-30(37)38)21-13-14-28(41-6-2)29(17-21)42-7-3/h9-11,13-15,17,19,26-27H,5-8,12,16,18H2,1-4H3,(H,35,39)(H,37,38)/t26-,27-/m0/s1
InChIKeyZKWMLVWACOCHAY-SVBPBHIXSA-N
MW584.66 g/mol
LogP5.89
Rot. Bonds15

About (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid

(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid (PubChem CID 10232017) has the molecular formula C32H38F2N2O6 and a molecular weight of 584.66 g/mol. Its IUPAC name is (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
PubChem CID10232017
Molecular FormulaC32H38F2N2O6
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC Name(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(OCC)c(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C32H38F2N2O6/c1-5-8-12-27(36-19-20(4)15-22(32(36)40)16-23-24(33)10-9-11-25(23)34)31(39)35-26(18-30(37)38)21-13-14-28(41-6-2)29(17-21)42-7-3/h9-11,13-15,17,19,26-27H,5-8,12,16,18H2,1-4H3,(H,35,39)(H,37,38)/t26-,27-/m0/s1
InChIKeyZKWMLVWACOCHAY-SVBPBHIXSA-N
XLogP5.89
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid (CID 10232017) is (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(OCC)c(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2F)c1=O.
What is the InChIKey of (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?
The InChIKey is ZKWMLVWACOCHAY-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H38F2N2O6/c1-5-8-12-27(36-19-20(4)15-22(32(36)40)16-23-24(33)10-9-11-25(23)34)31(39)35-26(18-30(37)38)21-13-14-28(41-6-2)29(17-21)42-7-3/h9-11,13-15,17,19,26-27H,5-8,12,16,18H2,1-4H3,(H,35,39)(H,37,38)/t26-,27-/m0/s1.
What are the key properties of (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?
(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid has a molecular weight of 584.66 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 10232017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).