(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid

C30H36N2O3 — CID 59178554

IUPAC(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)N1CCC(c2ccccc2)C(CN[C@H](C)c2cccc3ccccc23)C1
InChIInChI=1S/C30H36N2O3/c1-21(18-30(34)35)17-29(33)32-16-15-27(23-9-4-3-5-10-23)25(20-32)19-31-22(2)26-14-8-12-24-11-6-7-13-28(24)26/h3-14,21-22,25,27,31H,15-20H2,1-2H3,(H,34,35)/t21-,22-,25?,27?/m1/s1
InChIKeyKFWBSDMFMLPDER-MZQDOZNOSA-N
MW472.63 g/mol
LogP5.62
Rot. Bonds9

About (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid

(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid (PubChem CID 59178554) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
PubChem CID59178554
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)N1CCC(c2ccccc2)C(CN[C@H](C)c2cccc3ccccc23)C1
InChIInChI=1S/C30H36N2O3/c1-21(18-30(34)35)17-29(33)32-16-15-27(23-9-4-3-5-10-23)25(20-32)19-31-22(2)26-14-8-12-24-11-6-7-13-28(24)26/h3-14,21-22,25,27,31H,15-20H2,1-2H3,(H,34,35)/t21-,22-,25?,27?/m1/s1
InChIKeyKFWBSDMFMLPDER-MZQDOZNOSA-N
XLogP5.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid (CID 59178554) is (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid is C[C@@H](CC(=O)O)CC(=O)N1CCC(c2ccccc2)C(CN[C@H](C)c2cccc3ccccc23)C1.
What is the InChIKey of (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is KFWBSDMFMLPDER-MZQDOZNOSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-21(18-30(34)35)17-29(33)32-16-15-27(23-9-4-3-5-10-23)25(20-32)19-31-22(2)26-14-8-12-24-11-6-7-13-28(24)26/h3-14,21-22,25,27,31H,15-20H2,1-2H3,(H,34,35)/t21-,22-,25?,27?/m1/s1.
What are the key properties of (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid?
(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 472.63 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 59178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).