N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide

C33H37Cl4N3O4S — CID 100646532

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 100646532) has the molecular formula C33H37Cl4N3O4S and a molecular weight of 713.56 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 100646532
• Molecular Formula: C33H37Cl4N3O4S
• Molecular Weight: 713.56 g/mol
• Exact Mass: 711.13
• IUPAC Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C33H37Cl4N3O4S/c1-45(43,44)40(30-21-26(35)16-17-28(30)36)18-8-13-32(41)39(22-24-14-15-25(34)20-29(24)37)31(19-23-9-4-2-5-10-23)33(42)38-27-11-6-3-7-12-27/h2,4-5,9-10,14-17,20-21,27,31H,3,6-8,11-13,18-19,22H2,1H3,(H,38,42)/t31-/m0/s1
• InChIKey: OYXLMSOYOPXRIR-HKBQPEDESA-N
• XLogP: 7.94
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.56
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 100646532) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)ccc1Cl.

What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The InChIKey is OYXLMSOYOPXRIR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H37Cl4N3O4S/c1-45(43,44)40(30-21-26(35)16-17-28(30)36)18-8-13-32(41)39(22-24-14-15-25(34)20-29(24)37)31(19-23-9-4-2-5-10-23)33(42)38-27-11-6-3-7-12-27/h2,4-5,9-10,14-17,20-21,27,31H,3,6-8,11-13,18-19,22H2,1H3,(H,38,42)/t31-/m0/s1.

What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 713.56 g/mol, XLogP of 7.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100646532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).