(benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate

C37H49F2N5O4 — CID 10240313

About (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate

(benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate (PubChem CID 10240313) has the molecular formula C37H49F2N5O4 and a molecular weight of 665.83 g/mol. Its IUPAC name is (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate.

Molecular Properties

• Compound Name: (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate
• PubChem CID: 10240313
• Molecular Formula: C37H49F2N5O4
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.38
• IUPAC Name: (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate
• SMILES: CCCN[C@@](NC(=O)c1cccc(C(=O)N(CCC)CCC)c1)(C(=O)OCNCc1ccccc1)C(CCCN)c1cc(F)cc(F)c1
• InChI: InChI=1S/C37H49F2N5O4/c1-4-18-42-37(36(47)48-26-41-25-27-12-8-7-9-13-27,33(16-11-17-40)30-22-31(38)24-32(39)23-30)43-34(45)28-14-10-15-29(21-28)35(46)44(19-5-2)20-6-3/h7-10,12-15,21-24,33,41-42H,4-6,11,16-20,25-26,40H2,1-3H3,(H,43,45)/t33?,37-/m0/s1
• InChIKey: RWSCXLCYQYXORN-NYZBEGEVSA-N
• XLogP: 5.47
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate?

The IUPAC name of (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate (CID 10240313) is (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate.

What is the SMILES notation for (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate?

The canonical SMILES for (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate is CCCN[C@@](NC(=O)c1cccc(C(=O)N(CCC)CCC)c1)(C(=O)OCNCc1ccccc1)C(CCCN)c1cc(F)cc(F)c1.

What is the InChIKey of (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate?

The InChIKey is RWSCXLCYQYXORN-NYZBEGEVSA-N. The full InChI is InChI=1S/C37H49F2N5O4/c1-4-18-42-37(36(47)48-26-41-25-27-12-8-7-9-13-27,33(16-11-17-40)30-22-31(38)24-32(39)23-30)43-34(45)28-14-10-15-29(21-28)35(46)44(19-5-2)20-6-3/h7-10,12-15,21-24,33,41-42H,4-6,11,16-20,25-26,40H2,1-3H3,(H,43,45)/t33?,37-/m0/s1.

What are the key properties of (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate?

(benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate has a molecular weight of 665.83 g/mol, XLogP of 5.47, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate is sourced from PubChem (CID 10240313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).