3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid

C34H37N3O6 — CID 58025467

About 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid

3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid (PubChem CID 58025467) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid
• PubChem CID: 58025467
• Molecular Formula: C34H37N3O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.27
• IUPAC Name: 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid
• SMILES: COc1ccccc1C(=O)NC1CCN(C(=O)[C@H]2CC[C@@](C(=O)NCCC(=O)O)(c3ccccc3)c3ccccc32)CC1
• InChI: InChI=1S/C34H37N3O6/c1-43-29-14-8-6-12-27(29)31(40)36-24-17-21-37(22-18-24)32(41)26-15-19-34(23-9-3-2-4-10-23,28-13-7-5-11-25(26)28)33(42)35-20-16-30(38)39/h2-14,24,26H,15-22H2,1H3,(H,35,42)(H,36,40)(H,38,39)/t26-,34+/m0/s1
• InChIKey: DWIQOSIQBPDJMK-UVMFRMCBSA-N
• XLogP: 3.87
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid (CID 58025467) is 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid is COc1ccccc1C(=O)NC1CCN(C(=O)[C@H]2CC[C@@](C(=O)NCCC(=O)O)(c3ccccc3)c3ccccc32)CC1.

What is the InChIKey of 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid?

The InChIKey is DWIQOSIQBPDJMK-UVMFRMCBSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-43-29-14-8-6-12-27(29)31(40)36-24-17-21-37(22-18-24)32(41)26-15-19-34(23-9-3-2-4-10-23,28-13-7-5-11-25(26)28)33(42)35-20-16-30(38)39/h2-14,24,26H,15-22H2,1H3,(H,35,42)(H,36,40)(H,38,39)/t26-,34+/m0/s1.

What are the key properties of 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid?

3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid has a molecular weight of 583.69 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58025467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).