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

C32H40BrN3O4S — CID 125089322

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

N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125089322) has the molecular formula C32H40BrN3O4S and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125089322
• Molecular Formula: C32H40BrN3O4S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 641.19
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: Cc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H40BrN3O4S/c1-24(2)22-34-32(38)30(21-26-13-6-5-7-14-26)35(23-27-15-10-16-28(33)20-27)31(37)18-11-19-36(41(4,39)40)29-17-9-8-12-25(29)3/h5-10,12-17,20,24,30H,11,18-19,21-23H2,1-4H3,(H,34,38)/t30-/m1/s1
• InChIKey: WTYKSYSZWVJCTF-SSEXGKCCSA-N
• XLogP: 5.72
• 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	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125089322) is N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O.

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

The InChIKey is WTYKSYSZWVJCTF-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H40BrN3O4S/c1-24(2)22-34-32(38)30(21-26-13-6-5-7-14-26)35(23-27-15-10-16-28(33)20-27)31(37)18-11-19-36(41(4,39)40)29-17-9-8-12-25(29)3/h5-10,12-17,20,24,30H,11,18-19,21-23H2,1-4H3,(H,34,38)/t30-/m1/s1.

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

N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 642.66 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125089322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).