(2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid

C35H37N3O4 — CID 51032336

About (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid

(2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid (PubChem CID 51032336) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid
• PubChem CID: 51032336
• Molecular Formula: C35H37N3O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.28
• IUPAC Name: (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid
• SMILES: O=C(CN1CCCCC1)Nc1ccccc1/C(=N/[C@H](C(=O)O)[C@@H](CCO)c1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C35H37N3O4/c39-22-19-29(28-18-17-25-11-5-6-14-27(25)23-28)34(35(41)42)37-33(26-12-3-1-4-13-26)30-15-7-8-16-31(30)36-32(40)24-38-20-9-2-10-21-38/h1,3-8,11-18,23,29,34,39H,2,9-10,19-22,24H2,(H,36,40)(H,41,42)/b37-33+/t29-,34-/m0/s1
• InChIKey: HQWIWSYESLKEAK-JMARNWCMSA-N
• XLogP: 5.72
• TPSA: 102.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid?

The IUPAC name of (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid (CID 51032336) is (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid.

What is the SMILES notation for (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid?

The canonical SMILES for (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid is O=C(CN1CCCCC1)Nc1ccccc1/C(=N/[C@H](C(=O)O)[C@@H](CCO)c1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid?

The InChIKey is HQWIWSYESLKEAK-JMARNWCMSA-N. The full InChI is InChI=1S/C35H37N3O4/c39-22-19-29(28-18-17-25-11-5-6-14-27(25)23-28)34(35(41)42)37-33(26-12-3-1-4-13-26)30-15-7-8-16-31(30)36-32(40)24-38-20-9-2-10-21-38/h1,3-8,11-18,23,29,34,39H,2,9-10,19-22,24H2,(H,36,40)(H,41,42)/b37-33+/t29-,34-/m0/s1.

What are the key properties of (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid?

(2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid has a molecular weight of 563.70 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid is sourced from PubChem (CID 51032336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).