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

C32H37BrF3N3O4S — CID 125102987

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

N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 125102987) has the molecular formula C32H37BrF3N3O4S and a molecular weight of 696.63 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 125102987
• Molecular Formula: C32H37BrF3N3O4S
• Molecular Weight: 696.63 g/mol
• Exact Mass: 695.16
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C32H37BrF3N3O4S/c1-4-23(2)37-31(41)29(20-24-11-6-5-7-12-24)38(22-25-13-8-15-27(33)19-25)30(40)17-10-18-39(44(3,42)43)28-16-9-14-26(21-28)32(34,35)36/h5-9,11-16,19,21,23,29H,4,10,17-18,20,22H2,1-3H3,(H,37,41)/t23-,29-/m0/s1
• InChIKey: IWCIHNXZVWEBPW-IADCTJSHSA-N
• XLogP: 6.57
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.63
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 125102987) is N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

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

The InChIKey is IWCIHNXZVWEBPW-IADCTJSHSA-N. The full InChI is InChI=1S/C32H37BrF3N3O4S/c1-4-23(2)37-31(41)29(20-24-11-6-5-7-12-24)38(22-25-13-8-15-27(33)19-25)30(40)17-10-18-39(44(3,42)43)28-16-9-14-26(21-28)32(34,35)36/h5-9,11-16,19,21,23,29H,4,10,17-18,20,22H2,1-3H3,(H,37,41)/t23-,29-/m0/s1.

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

N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 696.63 g/mol, XLogP of 6.57, 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]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 125102987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).