N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

C32H41N3O5S — CID 125111534

About N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 125111534) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
• PubChem CID: 125111534
• Molecular Formula: C32H41N3O5S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.28
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C32H41N3O5S/c1-25(2)23-33-32(37)30(22-26-13-7-5-8-14-26)34(24-27-15-11-18-29(21-27)40-3)31(36)19-12-20-35(41(4,38)39)28-16-9-6-10-17-28/h5-11,13-18,21,25,30H,12,19-20,22-24H2,1-4H3,(H,33,37)/t30-/m1/s1
• InChIKey: WWZJNGGHIQYSKG-SSEXGKCCSA-N
• XLogP: 4.65
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (CID 125111534) is N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?

The InChIKey is WWZJNGGHIQYSKG-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-25(2)23-33-32(37)30(22-26-13-7-5-8-14-26)34(24-27-15-11-18-29(21-27)40-3)31(36)19-12-20-35(41(4,38)39)28-16-9-6-10-17-28/h5-11,13-18,21,25,30H,12,19-20,22-24H2,1-4H3,(H,33,37)/t30-/m1/s1.

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

N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 579.76 g/mol, XLogP of 4.65, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125111534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).