(2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

C35H38FN3O4 — CID 170587347

IUPAC(2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1cc(CN2CCC(C)(C)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C35H38FN3O4/c1-22-8-5-13-28(36)31(22)33(40)38-29(34(41)42)19-24-9-6-11-26-25(24)10-7-12-27(26)32-30(43-4)18-23(20-37-32)21-39-16-14-35(2,3)15-17-39/h5-13,18,20,29H,14-17,19,21H2,1-4H3,(H,38,40)(H,41,42)/t29-/m0/s1
InChIKeyDNHZBCSKCCZHDT-LJAQVGFWSA-N
MW583.70 g/mol
LogP6.41
Rot. Bonds9

About (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

(2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 170587347) has the molecular formula C35H38FN3O4 and a molecular weight of 583.70 g/mol. Its IUPAC name is (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
PubChem CID170587347
Molecular FormulaC35H38FN3O4
Molecular Weight583.70 g/mol
Exact Mass583.28
IUPAC Name(2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1cc(CN2CCC(C)(C)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C35H38FN3O4/c1-22-8-5-13-28(36)31(22)33(40)38-29(34(41)42)19-24-9-6-11-26-25(24)10-7-12-27(26)32-30(43-4)18-23(20-37-32)21-39-16-14-35(2,3)15-17-39/h5-13,18,20,29H,14-17,19,21H2,1-4H3,(H,38,40)(H,41,42)/t29-/m0/s1
InChIKeyDNHZBCSKCCZHDT-LJAQVGFWSA-N
XLogP6.41
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]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-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (CID 170587347) is (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is COc1cc(CN2CCC(C)(C)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is DNHZBCSKCCZHDT-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38FN3O4/c1-22-8-5-13-28(36)31(22)33(40)38-29(34(41)42)19-24-9-6-11-26-25(24)10-7-12-27(26)32-30(43-4)18-23(20-37-32)21-39-16-14-35(2,3)15-17-39/h5-13,18,20,29H,14-17,19,21H2,1-4H3,(H,38,40)(H,41,42)/t29-/m0/s1.
What are the key properties of (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
(2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 583.70 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 170587347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).