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

C32H38Cl3N3O5S — CID 133193408

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

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 133193408) has the molecular formula C32H38Cl3N3O5S and a molecular weight of 683.10 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 133193408
• Molecular Formula: C32H38Cl3N3O5S
• Molecular Weight: 683.10 g/mol
• Exact Mass: 681.16
• IUPAC Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C32H38Cl3N3O5S/c1-32(2,3)36-31(40)28(18-22-10-7-6-8-11-22)37(21-23-13-14-24(33)19-26(23)34)30(39)12-9-17-38(44(5,41)42)25-15-16-29(43-4)27(35)20-25/h6-8,10-11,13-16,19-20,28H,9,12,17-18,21H2,1-5H3,(H,36,40)
• InChIKey: DTIXRZSLUOJELR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.10
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 133193408) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

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

The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl.

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

The InChIKey is DTIXRZSLUOJELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl3N3O5S/c1-32(2,3)36-31(40)28(18-22-10-7-6-8-11-22)37(21-23-13-14-24(33)19-26(23)34)30(39)12-9-17-38(44(5,41)42)25-15-16-29(43-4)27(35)20-25/h6-8,10-11,13-16,19-20,28H,9,12,17-18,21H2,1-5H3,(H,36,40).

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

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 683.10 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 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-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133193408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).