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

C33H43N3O5S — CID 125108169

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

N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125108169) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 125108169
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(C)(=O)=O
• InChI: InChI=1S/C33H43N3O5S/c1-5-26(3)34-33(38)30(24-27-16-9-7-10-17-27)35(25-28-18-11-8-12-19-28)32(37)22-15-23-36(42(4,39)40)29-20-13-14-21-31(29)41-6-2/h7-14,16-21,26,30H,5-6,15,22-25H2,1-4H3,(H,34,38)/t26-,30-/m1/s1
• InChIKey: ONNBQHOBYUHTHA-PDDLMNHVSA-N
• XLogP: 5.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (CID 125108169) is N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(C)(=O)=O.

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

The InChIKey is ONNBQHOBYUHTHA-PDDLMNHVSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-5-26(3)34-33(38)30(24-27-16-9-7-10-17-27)35(25-28-18-11-8-12-19-28)32(37)22-15-23-36(42(4,39)40)29-20-13-14-21-31(29)41-6-2/h7-14,16-21,26,30H,5-6,15,22-25H2,1-4H3,(H,34,38)/t26-,30-/m1/s1.

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

N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 593.79 g/mol, XLogP of 5.19, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125108169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).