N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide

C32H39Cl2N3O4S — CID 133148382

About N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide (PubChem CID 133148382) has the molecular formula C32H39Cl2N3O4S and a molecular weight of 632.65 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
• PubChem CID: 133148382
• Molecular Formula: C32H39Cl2N3O4S
• Molecular Weight: 632.65 g/mol
• Exact Mass: 631.20
• IUPAC Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
• SMILES: Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H39Cl2N3O4S/c1-23-27(34)16-10-17-28(23)37(42(5,40)41)19-11-18-30(38)36(22-25-14-9-15-26(33)20-25)29(31(39)35-32(2,3)4)21-24-12-7-6-8-13-24/h6-10,12-17,20,29H,11,18-19,21-22H2,1-5H3,(H,35,39)
• InChIKey: BZMCJXCFGJRAJG-UHFFFAOYSA-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-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide (CID 133148382) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide.

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

The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide is Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.

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

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

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

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]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-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 133148382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).