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

C35H37N3O4 — CID 59178652

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

4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 59178652) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
• PubChem CID: 59178652
• Molecular Formula: C35H37N3O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.28
• IUPAC Name: 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
• SMILES: C[C@@H](NCC1CN(C(=O)CCC(=O)Nc2ccc(C(=O)O)cc2)CCC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C35H37N3O4/c1-24(30-13-7-11-26-10-5-6-12-32(26)30)36-22-28-23-38(21-20-31(28)25-8-3-2-4-9-25)34(40)19-18-33(39)37-29-16-14-27(15-17-29)35(41)42/h2-17,24,28,31,36H,18-23H2,1H3,(H,37,39)(H,41,42)/t24-,28?,31?/m1/s1
• InChIKey: XIBBBSJAHGASGC-NRXDVHJQSA-N
• XLogP: 6.24
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?

The IUPAC name of 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid (CID 59178652) is 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid is C[C@@H](NCC1CN(C(=O)CCC(=O)Nc2ccc(C(=O)O)cc2)CCC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?

The InChIKey is XIBBBSJAHGASGC-NRXDVHJQSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-24(30-13-7-11-26-10-5-6-12-32(26)30)36-22-28-23-38(21-20-31(28)25-8-3-2-4-9-25)34(40)19-18-33(39)37-29-16-14-27(15-17-29)35(41)42/h2-17,24,28,31,36H,18-23H2,1H3,(H,37,39)(H,41,42)/t24-,28?,31?/m1/s1.

What are the key properties of 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?

4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 563.70 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 59178652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).