(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

C27H29F2N3O6 — CID 69496655

IUPAC(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Oc1nc(Oc2cc(C(=O)NCCO)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C27H29F2N3O6/c1-15(2)8-23(27(35)36)38-26-22(29)13-21(28)25(32-26)37-20-11-18(17-5-3-4-16(9-17)14-30)10-19(12-20)24(34)31-6-7-33/h3-5,9-13,15,23,33H,6-8,14,30H2,1-2H3,(H,31,34)(H,35,36)/t23-/m1/s1
InChIKeySTESBBXDPQDMSM-HSZRJFAPSA-N
MW529.54 g/mol
LogP3.88
Rot. Bonds12

About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (PubChem CID 69496655) has the molecular formula C27H29F2N3O6 and a molecular weight of 529.54 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
PubChem CID69496655
Molecular FormulaC27H29F2N3O6
Molecular Weight529.54 g/mol
Exact Mass529.20
IUPAC Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Oc1nc(Oc2cc(C(=O)NCCO)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C27H29F2N3O6/c1-15(2)8-23(27(35)36)38-26-22(29)13-21(28)25(32-26)37-20-11-18(17-5-3-4-16(9-17)14-30)10-19(12-20)24(34)31-6-7-33/h3-5,9-13,15,23,33H,6-8,14,30H2,1-2H3,(H,31,34)(H,35,36)/t23-/m1/s1
InChIKeySTESBBXDPQDMSM-HSZRJFAPSA-N
XLogP3.88
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (CID 69496655) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is CC(C)C[C@@H](Oc1nc(Oc2cc(C(=O)NCCO)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
The InChIKey is STESBBXDPQDMSM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29F2N3O6/c1-15(2)8-23(27(35)36)38-26-22(29)13-21(28)25(32-26)37-20-11-18(17-5-3-4-16(9-17)14-30)10-19(12-20)24(34)31-6-7-33/h3-5,9-13,15,23,33H,6-8,14,30H2,1-2H3,(H,31,34)(H,35,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid has a molecular weight of 529.54 g/mol, XLogP of 3.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is sourced from PubChem (CID 69496655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).