3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride

C32H34ClN3O4 — CID 68910423

About 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride

3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride (PubChem CID 68910423) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride
• PubChem CID: 68910423
• Molecular Formula: C32H34ClN3O4
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.22
• IUPAC Name: 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)N1C[C@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1.Cl
• InChI: InChI=1S/C32H33N3O4.ClH/c1-21(26-14-8-12-22-11-6-7-13-27(22)26)33-18-25-19-35(20-28(25)23-9-4-3-5-10-23)32(38)34-29-16-15-24(31(36)37)17-30(29)39-2;/h3-17,21,25,28,33H,18-20H2,1-2H3,(H,34,38)(H,36,37);1H/t21-,25+,28-;/m1./s1
• InChIKey: MQFRQISGMLPNIN-KXTGLYNQSA-N
• XLogP: 6.57
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride?

The IUPAC name of 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride (CID 68910423) is 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride.

What is the SMILES notation for 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride?

The canonical SMILES for 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride is COc1cc(C(=O)O)ccc1NC(=O)N1C[C@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1.Cl.

What is the InChIKey of 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride?

The InChIKey is MQFRQISGMLPNIN-KXTGLYNQSA-N. The full InChI is InChI=1S/C32H33N3O4.ClH/c1-21(26-14-8-12-22-11-6-7-13-27(22)26)33-18-25-19-35(20-28(25)23-9-4-3-5-10-23)32(38)34-29-16-15-24(31(36)37)17-30(29)39-2;/h3-17,21,25,28,33H,18-20H2,1-2H3,(H,34,38)(H,36,37);1H/t21-,25+,28-;/m1./s1.

What are the key properties of 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride?

3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride has a molecular weight of 560.09 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 68910423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).