N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

C33H42BrN3O4S — CID 125095692

About N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125095692) has the molecular formula C33H42BrN3O4S and a molecular weight of 656.69 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125095692
• Molecular Formula: C33H42BrN3O4S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 655.21
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1
• InChI: InChI=1S/C33H42BrN3O4S/c1-5-25(3)35-33(39)31(23-27-11-8-7-9-12-27)36(24-28-14-18-29(34)19-15-28)32(38)13-10-22-37(42(4,40)41)30-20-16-26(6-2)17-21-30/h7-9,11-12,14-21,25,31H,5-6,10,13,22-24H2,1-4H3,(H,35,39)/t25-,31+/m1/s1
• InChIKey: CRRSJJCUBBUNDL-NJHZRGNWSA-N
• XLogP: 6.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (CID 125095692) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1.

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

The InChIKey is CRRSJJCUBBUNDL-NJHZRGNWSA-N. The full InChI is InChI=1S/C33H42BrN3O4S/c1-5-25(3)35-33(39)31(23-27-11-8-7-9-12-27)36(24-28-14-18-29(34)19-15-28)32(38)13-10-22-37(42(4,40)41)30-20-16-26(6-2)17-21-30/h7-9,11-12,14-21,25,31H,5-6,10,13,22-24H2,1-4H3,(H,35,39)/t25-,31+/m1/s1.

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

N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 656.69 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125095692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).