(2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide

C28H28N4O3S — CID 59070043

About (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide

(2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide (PubChem CID 59070043) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide
• PubChem CID: 59070043
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide
• SMILES: [C-]#[N+]c1ccccc1CSC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(O)c1nc2ccccc2o1
• InChI: InChI=1S/C28H28N4O3S/c1-30-22-12-6-5-11-20(22)17-36-18-21(29)27(34)31-24(16-15-19-9-3-2-4-10-19)26(33)28-32-23-13-7-8-14-25(23)35-28/h2-14,21,24,26,33H,15-18,29H2,(H,31,34)/t21-,24-,26?/m0/s1
• InChIKey: LOUMGJJNHOYFIU-NMLUHGRWSA-N
• XLogP: 4.79
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide (CID 59070043) is (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide is [C-]#[N+]c1ccccc1CSC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(O)c1nc2ccccc2o1.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide?

The InChIKey is LOUMGJJNHOYFIU-NMLUHGRWSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-30-22-12-6-5-11-20(22)17-36-18-21(29)27(34)31-24(16-15-19-9-3-2-4-10-19)26(33)28-32-23-13-7-8-14-25(23)35-28/h2-14,21,24,26,33H,15-18,29H2,(H,31,34)/t21-,24-,26?/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide?

(2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide has a molecular weight of 500.62 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 59070043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).