(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H35FN2O4 — CID 100516656

About (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100516656) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100516656
• Molecular Formula: C30H35FN2O4
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.26
• IUPAC Name: (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1OC
• InChI: InChI=1S/C30H35FN2O4/c1-21(2)32-30(35)26(18-22-8-6-5-7-9-22)33(20-24-10-14-25(31)15-11-24)29(34)17-13-23-12-16-27(36-3)28(19-23)37-4/h5-12,14-16,19,21,26H,13,17-18,20H2,1-4H3,(H,32,35)/t26-/m1/s1
• InChIKey: WZNQJRXPPITWNE-AREMUKBSSA-N
• XLogP: 4.94
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100516656) is (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1OC.

What is the InChIKey of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is WZNQJRXPPITWNE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-21(2)32-30(35)26(18-22-8-6-5-7-9-22)33(20-24-10-14-25(31)15-11-24)29(34)17-13-23-12-16-27(36-3)28(19-23)37-4/h5-12,14-16,19,21,26H,13,17-18,20H2,1-4H3,(H,32,35)/t26-/m1/s1.

What are the key properties of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 506.62 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).