2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide

C39H56FN7O5 — CID 145216382

About 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide

2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide (PubChem CID 145216382) has the molecular formula C39H56FN7O5 and a molecular weight of 721.92 g/mol. Its IUPAC name is 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide.

Molecular Properties

• Compound Name: 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide
• PubChem CID: 145216382
• Molecular Formula: C39H56FN7O5
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.43
• IUPAC Name: 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide
• SMILES: CC(=O)NC(CCCCN)C(=O)NCCNC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(C)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H56FN7O5/c1-26-14-15-31(40)30(21-26)29-22-34(46(24-29)23-28-11-7-6-8-12-28)36(39(3,4)5)47(35(50)25-48)20-16-32(42)37(51)43-18-19-44-38(52)33(45-27(2)49)13-9-10-17-41/h6-8,11-12,14-15,21-22,24,32-33,36,48H,9-10,13,16-20,23,25,41-42H2,1-5H3,(H,43,51)(H,44,52)(H,45,49)
• InChIKey: FESFDKGIXLNWSJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 184.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide?

The IUPAC name of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide (CID 145216382) is 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide.

What is the SMILES notation for 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide?

The canonical SMILES for 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide is CC(=O)NC(CCCCN)C(=O)NCCNC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(C)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide?

The InChIKey is FESFDKGIXLNWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56FN7O5/c1-26-14-15-31(40)30(21-26)29-22-34(46(24-29)23-28-11-7-6-8-12-28)36(39(3,4)5)47(35(50)25-48)20-16-32(42)37(51)43-18-19-44-38(52)33(45-27(2)49)13-9-10-17-41/h6-8,11-12,14-15,21-22,24,32-33,36,48H,9-10,13,16-20,23,25,41-42H2,1-5H3,(H,43,51)(H,44,52)(H,45,49).

What are the key properties of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide?

2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide has a molecular weight of 721.92 g/mol, XLogP of 3.14, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide is sourced from PubChem (CID 145216382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).