N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C33H43N3O4S — CID 133227684

About N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 133227684) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 133227684
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C33H43N3O4S/c1-6-27(4)34-33(38)31(23-28-13-8-7-9-14-28)35(24-29-15-10-12-26(3)22-29)32(37)16-11-21-36(41(5,39)40)30-19-17-25(2)18-20-30/h7-10,12-15,17-20,22,27,31H,6,11,16,21,23-24H2,1-5H3,(H,34,38)
• InChIKey: XZTBXJRSKKBCSV-UHFFFAOYSA-N
• XLogP: 5.40
• 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	577.79
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 133227684) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

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

The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.

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

The InChIKey is XZTBXJRSKKBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-6-27(4)34-33(38)31(23-28-13-8-7-9-14-28)35(24-29-15-10-12-26(3)22-29)32(37)16-11-21-36(41(5,39)40)30-19-17-25(2)18-20-30/h7-10,12-15,17-20,22,27,31H,6,11,16,21,23-24H2,1-5H3,(H,34,38).

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

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 577.79 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133227684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).