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

C30H34F2N2O5 — CID 10280459

IUPAC(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C30H34F2N2O5/c1-4-6-13-27(29(37)33-26(17-28(35)36)20-9-7-10-22(15-20)39-5-2)34-18-19(3)14-21(30(34)38)16-23-24(31)11-8-12-25(23)32/h7-12,14-15,18,26-27H,4-6,13,16-17H2,1-3H3,(H,33,37)(H,35,36)/t26-,27-/m0/s1
InChIKeyNAEVNLZTPZYGHY-SVBPBHIXSA-N
MW540.61 g/mol
LogP5.49
Rot. Bonds13

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

(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 10280459) has the molecular formula C30H34F2N2O5 and a molecular weight of 540.61 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
PubChem CID10280459
Molecular FormulaC30H34F2N2O5
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Name(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C30H34F2N2O5/c1-4-6-13-27(29(37)33-26(17-28(35)36)20-9-7-10-22(15-20)39-5-2)34-18-19(3)14-21(30(34)38)16-23-24(31)11-8-12-25(23)32/h7-12,14-15,18,26-27H,4-6,13,16-17H2,1-3H3,(H,33,37)(H,35,36)/t26-,27-/m0/s1
InChIKeyNAEVNLZTPZYGHY-SVBPBHIXSA-N
XLogP5.49
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid (CID 10280459) is (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2F)c1=O.
What is the InChIKey of (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
The InChIKey is NAEVNLZTPZYGHY-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34F2N2O5/c1-4-6-13-27(29(37)33-26(17-28(35)36)20-9-7-10-22(15-20)39-5-2)34-18-19(3)14-21(30(34)38)16-23-24(31)11-8-12-25(23)32/h7-12,14-15,18,26-27H,4-6,13,16-17H2,1-3H3,(H,33,37)(H,35,36)/t26-,27-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 540.61 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 10280459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).