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

C32H40BrN3O4S — CID 125097647

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

N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125097647) has the molecular formula C32H40BrN3O4S and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125097647
• Molecular Formula: C32H40BrN3O4S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 641.19
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C32H40BrN3O4S/c1-5-25(3)34-32(38)30(22-26-10-7-6-8-11-26)35(23-27-15-17-28(33)18-16-27)31(37)12-9-21-36(41(4,39)40)29-19-13-24(2)14-20-29/h6-8,10-11,13-20,25,30H,5,9,12,21-23H2,1-4H3,(H,34,38)/t25-,30-/m0/s1
• InChIKey: FDIBEPXUEITHPI-QCDSWUKFSA-N
• XLogP: 5.86
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	5.86
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-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 125097647) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.

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

The InChIKey is FDIBEPXUEITHPI-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H40BrN3O4S/c1-5-25(3)34-32(38)30(22-26-10-7-6-8-11-26)35(23-27-15-17-28(33)18-16-27)31(37)12-9-21-36(41(4,39)40)29-19-13-24(2)14-20-29/h6-8,10-11,13-20,25,30H,5,9,12,21-23H2,1-4H3,(H,34,38)/t25-,30-/m0/s1.

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

N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 642.66 g/mol, XLogP of 5.86, 14 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-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125097647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).