[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate

C37H49F2N5O4 — CID 91064410

About [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate

[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate (PubChem CID 91064410) has the molecular formula C37H49F2N5O4 and a molecular weight of 665.83 g/mol. Its IUPAC name is [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate.

Molecular Properties

• Compound Name: [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate
• PubChem CID: 91064410
• Molecular Formula: C37H49F2N5O4
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.38
• IUPAC Name: [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(CNCc2ccccc2)OC(=O)[C@H](N)CCCCN)c1
• InChI: InChI=1S/C37H49F2N5O4/c1-3-17-44(18-4-2)36(46)29-14-10-13-28(22-29)35(45)43-33(21-27-19-30(38)23-31(39)20-27)34(25-42-24-26-11-6-5-7-12-26)48-37(47)32(41)15-8-9-16-40/h5-7,10-14,19-20,22-23,32-34,42H,3-4,8-9,15-18,21,24-25,40-41H2,1-2H3,(H,43,45)/t32-,33?,34?/m1/s1
• InChIKey: CKCXVWOFUJSBOX-XQTVSKJUSA-N
• XLogP: 4.73
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate?

The IUPAC name of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate (CID 91064410) is [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate.

What is the SMILES notation for [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate?

The canonical SMILES for [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(CNCc2ccccc2)OC(=O)[C@H](N)CCCCN)c1.

What is the InChIKey of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate?

The InChIKey is CKCXVWOFUJSBOX-XQTVSKJUSA-N. The full InChI is InChI=1S/C37H49F2N5O4/c1-3-17-44(18-4-2)36(46)29-14-10-13-28(22-29)35(45)43-33(21-27-19-30(38)23-31(39)20-27)34(25-42-24-26-11-6-5-7-12-26)48-37(47)32(41)15-8-9-16-40/h5-7,10-14,19-20,22-23,32-34,42H,3-4,8-9,15-18,21,24-25,40-41H2,1-2H3,(H,43,45)/t32-,33?,34?/m1/s1.

What are the key properties of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate?

[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate has a molecular weight of 665.83 g/mol, XLogP of 4.73, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate is sourced from PubChem (CID 91064410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).