(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide

C27H28BrN3O4 — CID 57202226

About (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide

(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 57202226) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 57202226
• Molecular Formula: C27H28BrN3O4
• Molecular Weight: 538.44 g/mol
• Exact Mass: 537.13
• IUPAC Name: (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc2cc([C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3C=C(Br)NO3)ccc2c1
• InChI: InChI=1S/C27H28BrN3O4/c1-17(19-8-9-21-14-22(34-2)11-10-20(21)13-19)26(32)30-24(12-18-6-4-3-5-7-18)27(33)29-16-23-15-25(28)31-35-23/h3-11,13-15,17,23-24,31H,12,16H2,1-2H3,(H,29,33)(H,30,32)/t17-,23?,24-/m0/s1
• InChIKey: YMWSSJQBEZVJDM-LZCUNHEZSA-N
• XLogP: 3.94
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 57202226) is (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide is COc1ccc2cc([C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3C=C(Br)NO3)ccc2c1.

What is the InChIKey of (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is YMWSSJQBEZVJDM-LZCUNHEZSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-17(19-8-9-21-14-22(34-2)11-10-20(21)13-19)26(32)30-24(12-18-6-4-3-5-7-18)27(33)29-16-23-15-25(28)31-35-23/h3-11,13-15,17,23-24,31H,12,16H2,1-2H3,(H,29,33)(H,30,32)/t17-,23?,24-/m0/s1.

What are the key properties of (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide?

(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 538.44 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 57202226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).