2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid

C28H29Cl2N4O5PS — CID 87766633

About 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid

2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid (PubChem CID 87766633) has the molecular formula C28H29Cl2N4O5PS and a molecular weight of 635.51 g/mol. Its IUPAC name is 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid.

Molecular Properties

• Compound Name: 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid
• PubChem CID: 87766633
• Molecular Formula: C28H29Cl2N4O5PS
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.10
• IUPAC Name: 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid
• SMILES: COC(=O)N(CCP(=O)(O)Oc1ccccc1)c1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
• InChI: InChI=1S/C28H29Cl2N4O5PS/c1-19(2)25-26(41-24-16-21(29)15-22(30)17-24)34(18-20-9-11-31-12-10-20)27(32-25)33(28(35)38-3)13-14-40(36,37)39-23-7-5-4-6-8-23/h4-12,15-17,19H,13-14,18H2,1-3H3,(H,36,37)
• InChIKey: JWIZJRALVLLIMC-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid?

The IUPAC name of 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid (CID 87766633) is 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid.

What is the SMILES notation for 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid?

The canonical SMILES for 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid is COC(=O)N(CCP(=O)(O)Oc1ccccc1)c1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.

What is the InChIKey of 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid?

The InChIKey is JWIZJRALVLLIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N4O5PS/c1-19(2)25-26(41-24-16-21(29)15-22(30)17-24)34(18-20-9-11-31-12-10-20)27(32-25)33(28(35)38-3)13-14-40(36,37)39-23-7-5-4-6-8-23/h4-12,15-17,19H,13-14,18H2,1-3H3,(H,36,37).

What are the key properties of 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid?

2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid has a molecular weight of 635.51 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid is sourced from PubChem (CID 87766633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).