(2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide

C25H24ClN3O4 — CID 57162585

About (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide

(2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide (PubChem CID 57162585) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
• PubChem CID: 57162585
• Molecular Formula: C25H24ClN3O4
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.15
• IUPAC Name: (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
• SMILES: O=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]1C=C(Cl)NO1
• InChI: InChI=1S/C25H24ClN3O4/c26-23-14-21(33-29-23)15-27-25(32)22(12-16-6-9-20(30)10-7-16)28-24(31)13-17-5-8-18-3-1-2-4-19(18)11-17/h1-11,14,21-22,29-30H,12-13,15H2,(H,27,32)(H,28,31)/t21-,22-/m0/s1
• InChIKey: JLECWHWZNUACAD-VXKWHMMOSA-N
• XLogP: 2.92
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide (CID 57162585) is (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide is O=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]1C=C(Cl)NO1.

What is the InChIKey of (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

The InChIKey is JLECWHWZNUACAD-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c26-23-14-21(33-29-23)15-27-25(32)22(12-16-6-9-20(30)10-7-16)28-24(31)13-17-5-8-18-3-1-2-4-19(18)11-17/h1-11,14,21-22,29-30H,12-13,15H2,(H,27,32)(H,28,31)/t21-,22-/m0/s1.

What are the key properties of (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

(2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide has a molecular weight of 465.94 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 57162585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).