N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

C32H39Cl2N3O4S — CID 125094035

About N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125094035) has the molecular formula C32H39Cl2N3O4S and a molecular weight of 632.65 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125094035
• Molecular Formula: C32H39Cl2N3O4S
• Molecular Weight: 632.65 g/mol
• Exact Mass: 631.20
• IUPAC Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H39Cl2N3O4S/c1-23-12-9-10-15-28(23)37(42(5,40)41)19-11-16-30(38)36(22-25-17-18-26(33)21-27(25)34)29(31(39)35-32(2,3)4)20-24-13-7-6-8-14-24/h6-10,12-15,17-18,21,29H,11,16,19-20,22H2,1-5H3,(H,35,39)/t29-/m1/s1
• InChIKey: LXCCPHGZPQLWGN-GDLZYMKVSA-N
• XLogP: 6.40
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 125094035) is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

The InChIKey is LXCCPHGZPQLWGN-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4S/c1-23-12-9-10-15-28(23)37(42(5,40)41)19-11-16-30(38)36(22-25-17-18-26(33)21-27(25)34)29(31(39)35-32(2,3)4)20-24-13-7-6-8-14-24/h6-10,12-15,17-18,21,29H,11,16,19-20,22H2,1-5H3,(H,35,39)/t29-/m1/s1.

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

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 632.65 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125094035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).