N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide

C33H42BrN3O5S — CID 100670852

About N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100670852) has the molecular formula C33H42BrN3O5S and a molecular weight of 672.69 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 100670852
• Molecular Formula: C33H42BrN3O5S
• Molecular Weight: 672.69 g/mol
• Exact Mass: 671.20
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
• InChI: InChI=1S/C33H42BrN3O5S/c1-4-6-21-35-33(39)30(24-26-14-8-7-9-15-26)36(25-27-16-12-17-28(34)23-27)32(38)20-13-22-37(43(3,40)41)29-18-10-11-19-31(29)42-5-2/h7-12,14-19,23,30H,4-6,13,20-22,24-25H2,1-3H3,(H,35,39)/t30-/m1/s1
• InChIKey: LTDGBAIHCXQPEI-SSEXGKCCSA-N
• XLogP: 5.95
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (CID 100670852) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?

The InChIKey is LTDGBAIHCXQPEI-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42BrN3O5S/c1-4-6-21-35-33(39)30(24-26-14-8-7-9-15-26)36(25-27-16-12-17-28(34)23-27)32(38)20-13-22-37(43(3,40)41)29-18-10-11-19-31(29)42-5-2/h7-12,14-19,23,30H,4-6,13,20-22,24-25H2,1-3H3,(H,35,39)/t30-/m1/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 672.69 g/mol, XLogP of 5.95, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100670852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).