(2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

C37H41FN2O5 — CID 170587197

IUPAC(2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCCOCc1cc(CN2CCCCC2)c(-c2cccc3c(C[C@H](NC(=O)c4c(C)cccc4F)C(=O)O)cccc23)c(OC)c1
InChIInChI=1S/C37H41FN2O5/c1-4-45-23-25-19-27(22-40-17-6-5-7-18-40)35(33(20-25)44-3)30-15-10-13-28-26(12-9-14-29(28)30)21-32(37(42)43)39-36(41)34-24(2)11-8-16-31(34)38/h8-16,19-20,32H,4-7,17-18,21-23H2,1-3H3,(H,39,41)(H,42,43)/t32-/m0/s1
InChIKeyAWEXFIFEHOYEBS-YTTGMZPUSA-N
MW612.74 g/mol
LogP6.91
Rot. Bonds12

About (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

(2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 170587197) has the molecular formula C37H41FN2O5 and a molecular weight of 612.74 g/mol. Its IUPAC name is (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
PubChem CID170587197
Molecular FormulaC37H41FN2O5
Molecular Weight612.74 g/mol
Exact Mass612.30
IUPAC Name(2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCCOCc1cc(CN2CCCCC2)c(-c2cccc3c(C[C@H](NC(=O)c4c(C)cccc4F)C(=O)O)cccc23)c(OC)c1
InChIInChI=1S/C37H41FN2O5/c1-4-45-23-25-19-27(22-40-17-6-5-7-18-40)35(33(20-25)44-3)30-15-10-13-28-26(12-9-14-29(28)30)21-32(37(42)43)39-36(41)34-24(2)11-8-16-31(34)38/h8-16,19-20,32H,4-7,17-18,21-23H2,1-3H3,(H,39,41)(H,42,43)/t32-/m0/s1
InChIKeyAWEXFIFEHOYEBS-YTTGMZPUSA-N
XLogP6.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (CID 170587197) is (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is CCOCc1cc(CN2CCCCC2)c(-c2cccc3c(C[C@H](NC(=O)c4c(C)cccc4F)C(=O)O)cccc23)c(OC)c1.
What is the InChIKey of (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is AWEXFIFEHOYEBS-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H41FN2O5/c1-4-45-23-25-19-27(22-40-17-6-5-7-18-40)35(33(20-25)44-3)30-15-10-13-28-26(12-9-14-29(28)30)21-32(37(42)43)39-36(41)34-24(2)11-8-16-31(34)38/h8-16,19-20,32H,4-7,17-18,21-23H2,1-3H3,(H,39,41)(H,42,43)/t32-/m0/s1.
What are the key properties of (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
(2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 612.74 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[4-(ethoxymethyl)-2-methoxy-6-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 170587197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).