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

C33H42BrN3O5S — CID 125107030

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

N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125107030) 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-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 125107030
• Molecular Formula: C33H42BrN3O5S
• Molecular Weight: 672.69 g/mol
• Exact Mass: 671.20
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
• SMILES: CCOc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1
• InChI: InChI=1S/C33H42BrN3O5S/c1-5-25(3)35-33(39)31(23-26-12-8-7-9-13-26)36(24-27-14-10-15-28(34)22-27)32(38)16-11-21-37(43(4,40)41)29-17-19-30(20-18-29)42-6-2/h7-10,12-15,17-20,22,25,31H,5-6,11,16,21,23-24H2,1-4H3,(H,35,39)/t25-,31-/m1/s1
• InChIKey: MDGKXTFDXVRGDC-OOWIMERYSA-N
• XLogP: 5.95
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• 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

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 125107030) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1.

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

The InChIKey is MDGKXTFDXVRGDC-OOWIMERYSA-N. The full InChI is InChI=1S/C33H42BrN3O5S/c1-5-25(3)35-33(39)31(23-26-12-8-7-9-13-26)36(24-27-14-10-15-28(34)22-27)32(38)16-11-21-37(43(4,40)41)29-17-19-30(20-18-29)42-6-2/h7-10,12-15,17-20,22,25,31H,5-6,11,16,21,23-24H2,1-4H3,(H,35,39)/t25-,31-/m1/s1.

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

N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 672.69 g/mol, XLogP of 5.95, 16 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-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125107030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).