(2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

C36H39FN2O5 — CID 170406013

IUPAC(2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1ccc(CN2C(C)CCC2C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C36H39FN2O5/c1-21-9-6-14-29(37)32(21)35(40)38-30(36(41)42)19-24-10-7-12-27-26(24)11-8-13-28(27)33-31(43-4)18-17-25(34(33)44-5)20-39-22(2)15-16-23(39)3/h6-14,17-18,22-23,30H,15-16,19-20H2,1-5H3,(H,38,40)(H,41,42)/t22?,23?,30-/m0/s1
InChIKeyUGZNEDFGNJNYAR-XTTWBRMDSA-N
MW598.72 g/mol
LogP6.77
Rot. Bonds10

About (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

(2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 170406013) has the molecular formula C36H39FN2O5 and a molecular weight of 598.72 g/mol. Its IUPAC name is (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
PubChem CID170406013
Molecular FormulaC36H39FN2O5
Molecular Weight598.72 g/mol
Exact Mass598.28
IUPAC Name(2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1ccc(CN2C(C)CCC2C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C36H39FN2O5/c1-21-9-6-14-29(37)32(21)35(40)38-30(36(41)42)19-24-10-7-12-27-26(24)11-8-13-28(27)33-31(43-4)18-17-25(34(33)44-5)20-39-22(2)15-16-23(39)3/h6-14,17-18,22-23,30H,15-16,19-20H2,1-5H3,(H,38,40)(H,41,42)/t22?,23?,30-/m0/s1
InChIKeyUGZNEDFGNJNYAR-XTTWBRMDSA-N
XLogP6.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (CID 170406013) is (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is COc1ccc(CN2C(C)CCC2C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is UGZNEDFGNJNYAR-XTTWBRMDSA-N. The full InChI is InChI=1S/C36H39FN2O5/c1-21-9-6-14-29(37)32(21)35(40)38-30(36(41)42)19-24-10-7-12-27-26(24)11-8-13-28(27)33-31(43-4)18-17-25(34(33)44-5)20-39-22(2)15-16-23(39)3/h6-14,17-18,22-23,30H,15-16,19-20H2,1-5H3,(H,38,40)(H,41,42)/t22?,23?,30-/m0/s1.
What are the key properties of (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
(2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 598.72 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 170406013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).