5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid

C32H30N2O6 — CID 68909894

About 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid

5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid (PubChem CID 68909894) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
• PubChem CID: 68909894
• Molecular Formula: C32H30N2O6
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
• SMILES: C[C@@H](NC[C@H]1CN(C(=O)Oc2cc(C(=O)O)cc(C(=O)O)c2)C[C@@H]1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C32H30N2O6/c1-20(27-13-7-11-21-10-5-6-12-28(21)27)33-17-25-18-34(19-29(25)22-8-3-2-4-9-22)32(39)40-26-15-23(30(35)36)14-24(16-26)31(37)38/h2-16,20,25,29,33H,17-19H2,1H3,(H,35,36)(H,37,38)/t20-,25+,29-/m1/s1
• InChIKey: VDRWURFUAKZKJA-ONPZBIKISA-N
• XLogP: 5.80
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid (CID 68909894) is 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid is C[C@@H](NC[C@H]1CN(C(=O)Oc2cc(C(=O)O)cc(C(=O)O)c2)C[C@@H]1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid?

The InChIKey is VDRWURFUAKZKJA-ONPZBIKISA-N. The full InChI is InChI=1S/C32H30N2O6/c1-20(27-13-7-11-21-10-5-6-12-28(21)27)33-17-25-18-34(19-29(25)22-8-3-2-4-9-22)32(39)40-26-15-23(30(35)36)14-24(16-26)31(37)38/h2-16,20,25,29,33H,17-19H2,1H3,(H,35,36)(H,37,38)/t20-,25+,29-/m1/s1.

What are the key properties of 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid?

5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid has a molecular weight of 538.60 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 68909894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).