(2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide

C32H39FN4O4 — CID 71185658

About (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide

(2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide (PubChem CID 71185658) has the molecular formula C32H39FN4O4 and a molecular weight of 562.69 g/mol. Its IUPAC name is (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide
• PubChem CID: 71185658
• Molecular Formula: C32H39FN4O4
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.30
• IUPAC Name: (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide
• SMILES: CCOc1ccc(CC(=O)CNCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1
• InChI: InChI=1S/C32H39FN4O4/c1-3-41-28-13-10-24(11-14-28)17-27(38)22-35-16-15-31(39)37(2)30(19-23-7-5-4-6-8-23)32(40)36-21-25-9-12-26(20-34)29(33)18-25/h4-14,18,30,35H,3,15-17,19-22,34H2,1-2H3,(H,36,40)/t30-/m0/s1
• InChIKey: QRDHDDSDKPGPTM-PMERELPUSA-N
• XLogP: 3.16
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide (CID 71185658) is (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide is CCOc1ccc(CC(=O)CNCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1.

What is the InChIKey of (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide?

The InChIKey is QRDHDDSDKPGPTM-PMERELPUSA-N. The full InChI is InChI=1S/C32H39FN4O4/c1-3-41-28-13-10-24(11-14-28)17-27(38)22-35-16-15-31(39)37(2)30(19-23-7-5-4-6-8-23)32(40)36-21-25-9-12-26(20-34)29(33)18-25/h4-14,18,30,35H,3,15-17,19-22,34H2,1-2H3,(H,36,40)/t30-/m0/s1.

What are the key properties of (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide?

(2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide has a molecular weight of 562.69 g/mol, XLogP of 3.16, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-2-[3-[[3-(4-ethoxyphenyl)-2-oxopropyl]amino]propanoyl-methylamino]-3-phenylpropanamide is sourced from PubChem (CID 71185658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).