2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid

C33H30Cl2NO8PS — CID 146551749

About 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid

2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid (PubChem CID 146551749) has the molecular formula C33H30Cl2NO8PS and a molecular weight of 702.55 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid
• PubChem CID: 146551749
• Molecular Formula: C33H30Cl2NO8PS
• Molecular Weight: 702.55 g/mol
• Exact Mass: 701.08
• IUPAC Name: 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid
• SMILES: COc1cccc(P(=O)(O)C#Cc2cc(Cl)c(C(O)N[C@@H](Cc3cccc(S(C)(=O)=O)c3)C(=O)OCc3ccccc3)c(Cl)c2)c1
• InChI: InChI=1S/C33H30Cl2NO8PS/c1-43-25-11-7-12-26(20-25)45(39,40)15-14-24-17-28(34)31(29(35)18-24)32(37)36-30(33(38)44-21-22-8-4-3-5-9-22)19-23-10-6-13-27(16-23)46(2,41)42/h3-13,16-18,20,30,32,36-37H,19,21H2,1-2H3,(H,39,40)/t30-,32?/m0/s1
• InChIKey: XNZFBVDALNSDDQ-TZYYSAMKSA-N
• XLogP: 5.25
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid?

The IUPAC name of 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid (CID 146551749) is 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid.

What is the SMILES notation for 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid?

The canonical SMILES for 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid is COc1cccc(P(=O)(O)C#Cc2cc(Cl)c(C(O)N[C@@H](Cc3cccc(S(C)(=O)=O)c3)C(=O)OCc3ccccc3)c(Cl)c2)c1.

What is the InChIKey of 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid?

The InChIKey is XNZFBVDALNSDDQ-TZYYSAMKSA-N. The full InChI is InChI=1S/C33H30Cl2NO8PS/c1-43-25-11-7-12-26(20-25)45(39,40)15-14-24-17-28(34)31(29(35)18-24)32(37)36-30(33(38)44-21-22-8-4-3-5-9-22)19-23-10-6-13-27(16-23)46(2,41)42/h3-13,16-18,20,30,32,36-37H,19,21H2,1-2H3,(H,39,40)/t30-,32?/m0/s1.

What are the key properties of 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid?

2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid has a molecular weight of 702.55 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid is sourced from PubChem (CID 146551749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).