(2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H30FN3O4S — CID 100507215

About (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100507215) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100507215
• Molecular Formula: C28H30FN3O4S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.19
• IUPAC Name: (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H30FN3O4S/c1-20(2)30-28(34)26(16-21-8-4-3-5-9-21)31(17-23-10-6-7-11-25(23)29)27(33)19-37-18-22-12-14-24(15-13-22)32(35)36/h3-15,20,26H,16-19H2,1-2H3,(H,30,34)/t26-/m1/s1
• InChIKey: FJVXJILIVSWHCY-AREMUKBSSA-N
• XLogP: 5.13
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100507215) is (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is FJVXJILIVSWHCY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-20(2)30-28(34)26(16-21-8-4-3-5-9-21)31(17-23-10-6-7-11-25(23)29)27(33)19-37-18-22-12-14-24(15-13-22)32(35)36/h3-15,20,26H,16-19H2,1-2H3,(H,30,34)/t26-/m1/s1.

What are the key properties of (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 523.63 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100507215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).